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PUBCHEM-ZINC05840278

 MMsINC code: MMs03410398
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1C(CO)C(N(CC)CC)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C14H22N6O3/c1-3-19(4-2)10-8(5-21)23-14(11(10)22)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21-22H,3-5H2,1-2H3,(H2,15,16,17)/t8-,10-,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -1.71753  SlogP: -0.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140671  Sterimol/B1: 2.23028  Sterimol/B2: 2.44948  Sterimol/B3: 5.86958
  Sterimol/B4: 8.38453  Sterimol/L: 14.8633 
 
 Surface and Volume Properties
  Accessible surface: 551.202  Positive charged surface: 418.323  Negative charged surface: 132.879  Volume: 299.125
  Hydrophobic surface: 256.356  Hydrophilic surface: 294.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03410399
PUBCHEM-ZINC05840278