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PUBCHEM-ZINC00330026

 MMsINC code: MMs02656348
Type: Neutral
Formula: C11H12N4O
SMILES:   O=C(N)c1ncn(Cc2ccccc2)c1N
InChI:   InChI=1/C11H12N4O/c12-10-9(11(13)16)14-7-15(10)6-8-4-2-1-3-5-8/h1-5,7H,6,12H2,(H2,13,16)

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Potential Energy
Epot(MMFF94)=48.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.08819  SlogP: 0.8789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146061  Sterimol/B1: 2.20056  Sterimol/B2: 3.52626  Sterimol/B3: 4.72471
  Sterimol/B4: 5.05278  Sterimol/L: 12.7732 
 
 Surface and Volume Properties
  Accessible surface: 419.431  Positive charged surface: 265.945  Negative charged surface: 153.486  Volume: 208.125
  Hydrophobic surface: 254.593  Hydrophilic surface: 164.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.