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NCID-ZINC04769429

 MMsINC code: MMs02402209
Type: Neutral
Formula: C10H14N6O
SMILES:   OC1CCCC1n1c2ncnc(NN)c2nc1
InChI:   InChI=1/C10H14N6O/c11-15-9-8-10(13-4-12-9)16(5-14-8)6-2-1-3-7(6)17/h4-7,17H,1-3,11H2,(H,12,13,15)/t6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -1.92963  SlogP: 0.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936777  Sterimol/B1: 2.49824  Sterimol/B2: 3.17828  Sterimol/B3: 4.36228
  Sterimol/B4: 5.76611  Sterimol/L: 13.5507 
 
 Surface and Volume Properties
  Accessible surface: 438.687  Positive charged surface: 341.786  Negative charged surface: 96.9017  Volume: 214.625
  Hydrophobic surface: 210.665  Hydrophilic surface: 228.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.