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NCID-ZINC01562375

 MMsINC code: MMs02224353
Type: Neutral
Formula: C12H19N5O2
SMILES:   O=C1NC(=Nc2n(ncc12)C)NCCCOC(C)C
InChI:   InChI=1/C12H19N5O2/c1-8(2)19-6-4-5-13-12-15-10-9(11(18)16-12)7-14-17(10)3/h7-8H,4-6H2,1-3H3,(H2,13,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.26384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.317 g/mol  logS: -1.67281  SlogP: 0.9149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317879  Sterimol/B1: 2.488  Sterimol/B2: 4.16399  Sterimol/B3: 4.3786
  Sterimol/B4: 5.35126  Sterimol/L: 16.983 
 
 Surface and Volume Properties
  Accessible surface: 542.23  Positive charged surface: 412.01  Negative charged surface: 130.22  Volume: 255.5
  Hydrophobic surface: 362.881  Hydrophilic surface: 179.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.