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ASINEX-ZINC02510420

 MMsINC code: MMs00274148
Type: Neutral
Formula: C8H11N3O
SMILES:   O=C(NCCN)c1cccnc1
InChI:   InChI=1/C8H11N3O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,4,6H,3,5,9H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.196 g/mol  logS: 0.03577  SlogP: -0.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161205  Sterimol/B1: 2.29433  Sterimol/B2: 2.48977  Sterimol/B3: 3.30151
  Sterimol/B4: 4.00358  Sterimol/L: 13.1145 
 
 Surface and Volume Properties
  Accessible surface: 375.029  Positive charged surface: 281.618  Negative charged surface: 93.4118  Volume: 165.125
  Hydrophobic surface: 248.876  Hydrophilic surface: 126.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00274149
ASINEX-ZINC02510420