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PUBCHEM-ZINC06094205

 MMsINC code: MMs03540365
Type: Neutral
Formula: C15H14N4O2
SMILES:   O(N=C=O)Cc1cc(ccc1)-c1ccc(N=C(N)N)cc1
InChI:   InChI=1/C15H14N4O2/c16-15(17)19-14-6-4-12(5-7-14)13-3-1-2-11(8-13)9-21-18-10-20/h1-8H,9H2,(H4,16,17,19)

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Potential Energy
Epot(MMFF94)=48.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -4.16845  SlogP: 2.2923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0319112  Sterimol/B1: 2.52275  Sterimol/B2: 3.23346  Sterimol/B3: 3.28467
  Sterimol/B4: 7.43834  Sterimol/L: 17.6187 
 
 Surface and Volume Properties
  Accessible surface: 542.098  Positive charged surface: 318.032  Negative charged surface: 213.526  Volume: 266.125
  Hydrophobic surface: 278.552  Hydrophilic surface: 263.546
 
 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


MMs03540366
PUBCHEM-ZINC06094205