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PUBCHEM-ZINC05905035

 MMsINC code: MMs03437926
Type: Neutral
Formula: C14H13N5
SMILES:   n1c(nc(nc1N)N)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C14H13N5/c15-13-17-12(18-14(16)19-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H4,15,16,17,18,19)

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Potential Energy
Epot(MMFF94)=-16.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -4.60807  SlogP: 1.77997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126581  Sterimol/B1: 2.49368  Sterimol/B2: 2.99978  Sterimol/B3: 4.29877
  Sterimol/B4: 7.05453  Sterimol/L: 12.4348 
 
 Surface and Volume Properties
  Accessible surface: 472.986  Positive charged surface: 306.01  Negative charged surface: 157.038  Volume: 240.125
  Hydrophobic surface: 281.478  Hydrophilic surface: 191.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.