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PUBCHEM-ZINC03160907

 MMsINC code: MMs03003384
Type: Neutral
Formula: C9H11N5O
SMILES:   OC(n1c(nnc1N)N)c1ccccc1
InChI:   InChI=1/C9H11N5O/c10-8-12-13-9(11)14(8)7(15)6-4-2-1-3-5-6/h1-5,7,15H,(H2,10,12)(H2,11,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=48.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.221 g/mol  logS: -1.96872  SlogP: 0.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163556  Sterimol/B1: 2.81784  Sterimol/B2: 3.54582  Sterimol/B3: 4.33273
  Sterimol/B4: 5.20589  Sterimol/L: 10.743 
 
 Surface and Volume Properties
  Accessible surface: 382.909  Positive charged surface: 211.911  Negative charged surface: 170.998  Volume: 187
  Hydrophobic surface: 174.071  Hydrophilic surface: 208.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.