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NANOSIN-ZINC01513442

 MMsINC code: MMs02197800
Type: Neutral
Formula: C16H11N5O
SMILES:   O=C1c2c(cc(cc2)-c2nc(nc(n2)N)N)-c2c1cccc2
InChI:   InChI=1/C16H11N5O/c17-15-19-14(20-16(18)21-15)8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(11)22/h1-7H,(H4,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=-3.67435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.298 g/mol  logS: -6.63479  SlogP: 1.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.06083e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09859  Sterimol/B3: 2.97827
  Sterimol/B4: 7.15001  Sterimol/L: 15.8802 
 
 Surface and Volume Properties
  Accessible surface: 516.633  Positive charged surface: 301.201  Negative charged surface: 198.985  Volume: 265.125
  Hydrophobic surface: 267.063  Hydrophilic surface: 249.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.