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NCID-ZINC03874446

 MMsINC code: MMs02381668
Type: Neutral
Formula: C18H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCc3ccccc3)c2nc1
InChI:   InChI=1/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14+,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.397 g/mol  logS: -2.86763  SlogP: 0.18787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429704  Sterimol/B1: 3.53329  Sterimol/B2: 3.68306  Sterimol/B3: 4.69986
  Sterimol/B4: 4.83242  Sterimol/L: 19.607 
 
 Surface and Volume Properties
  Accessible surface: 637.488  Positive charged surface: 460.839  Negative charged surface: 176.649  Volume: 336.75
  Hydrophobic surface: 392.881  Hydrophilic surface: 244.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.