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PUBCHEM-ZINC00576265

 MMsINC code: MMs02708425
Type: Neutral
Formula: C16H15N5O
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)CNc1[nH]ncn1
InChI:   InChI=1/C16H15N5O/c22-15-4-2-1-3-13(15)10-17-14-7-5-12(6-8-14)9-18-16-19-11-20-21-16/h1-8,10-11,22H,9H2,(H2,18,19,20,21)/b17-10+

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Potential Energy
Epot(MMFF94)=73.083 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: 0.0284439  Sterimol/B1: 2.73987  Sterimol/B2: 3.01738  Sterimol/B3: 3.48404
  Sterimol/B4: 4.95869  Sterimol/L: 19.5746 
 
 Surface and Volume Properties
  Accessible surface: 559.52  Positive charged surface: 362.897  Negative charged surface: 196.623  Volume: 280.375
  Hydrophobic surface: 361.415  Hydrophilic surface: 198.105
 
 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.