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PUBCHEM-ZINC00570929

 MMsINC code: MMs02706676
Type: Neutral
Formula: C16H15N5O
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C16H15N5O/c22-15-7-3-13(4-8-15)9-17-14-5-1-12(2-6-14)10-18-16-19-11-20-21-16/h1-9,11,22H,10H2,(H2,18,19,20,21)/b17-9+

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Potential Energy
Epot(MMFF94)=62.6749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.33 g/mol  logS: -3.71227  SlogP: 3.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268351  Sterimol/B1: 2.09869  Sterimol/B2: 2.89375  Sterimol/B3: 4.38202
  Sterimol/B4: 4.66329  Sterimol/L: 20.1302 
 
 Surface and Volume Properties
  Accessible surface: 566.52  Positive charged surface: 364.926  Negative charged surface: 201.593  Volume: 281.625
  Hydrophobic surface: 351.592  Hydrophilic surface: 214.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.