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PUBCHEM-ZINC05896313

 MMsINC code: MMs03433665
Type: Neutral
Formula: C9H9N5O
SMILES:   Oc1ccc(cc1)-c1nc(nc(n1)N)N
InChI:   InChI=1/C9H9N5O/c10-8-12-7(13-9(11)14-8)5-1-3-6(15)4-2-5/h1-4,15H,(H4,10,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-42.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.205 g/mol  logS: -3.41915  SlogP: 0.4086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294292  Sterimol/B1: 2.14085  Sterimol/B2: 2.18872  Sterimol/B3: 3.28531
  Sterimol/B4: 5.70135  Sterimol/L: 12.3488 
 
 Surface and Volume Properties
  Accessible surface: 395.051  Positive charged surface: 259.589  Negative charged surface: 129.927  Volume: 181.625
  Hydrophobic surface: 149.9  Hydrophilic surface: 245.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.