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ASINEX-ZINC04386638

 MMsINC code: MMs00331287
Type: Neutral
Formula: C10H13N3O
SMILES:   Oc1cc2nc([nH]c2cc1)CCCN
InChI:   InChI=1/C10H13N3O/c11-5-1-2-10-12-8-4-3-7(14)6-9(8)13-10/h3-4,6,14H,1-2,5,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.5837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.20261  SlogP: 1.15977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328385  Sterimol/B1: 2.42044  Sterimol/B2: 3.40828  Sterimol/B3: 3.64552
  Sterimol/B4: 4.38042  Sterimol/L: 13.9574 
 
 Surface and Volume Properties
  Accessible surface: 420.138  Positive charged surface: 305.544  Negative charged surface: 114.594  Volume: 189.75
  Hydrophobic surface: 257.548  Hydrophilic surface: 162.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00331288
ASINEX-ZINC04386638