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NCID-ZINC01691244

MMsINC code: MMs02323384

Type: Neutral
Formula: C13H19N7O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)N=NN1CCC(CC1)C)C
InChI:   InChI=1/C13H19N7O2/c1-8-4-6-20(7-5-8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=1.64952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.342 g/mol  logS: -2.50724  SlogP: 1.7821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296827  Sterimol/B1: 2.49516  Sterimol/B2: 4.17506  Sterimol/B3: 4.35906
  Sterimol/B4: 4.91077  Sterimol/L: 17.4525 
 
 Surface and Volume Properties
  Accessible surface: 555.578  Positive charged surface: 440.727  Negative charged surface: 114.851  Volume: 279.75
  Hydrophobic surface: 391.068  Hydrophilic surface: 164.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.