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PUBCHEM-ZINC01618292

 MMsINC code: MMs02816403
Type: Neutral
Formula: C13H15N5O2
SMILES:   O=C(N)c1ncn(Cc2ccccc2)c1CNC(=O)N
InChI:   InChI=1/C13H15N5O2/c14-12(19)11-10(6-16-13(15)20)18(8-17-11)7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,14,19)(H3,15,16,20)

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Potential Energy
Epot(MMFF94)=8.17674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.296 g/mol  logS: -2.30231  SlogP: 0.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181026  Sterimol/B1: 2.40402  Sterimol/B2: 4.70497  Sterimol/B3: 5.15245
  Sterimol/B4: 6.02895  Sterimol/L: 12.3321 
 
 Surface and Volume Properties
  Accessible surface: 496.725  Positive charged surface: 323.771  Negative charged surface: 172.954  Volume: 253.625
  Hydrophobic surface: 246.704  Hydrophilic surface: 250.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.