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CHEMBLOCK-ZINC01301179

 MMsINC code: MMs00518130
Type: Neutral
Formula: C12H11N5O2
SMILES:   O=C1N(CCc2nc([nH]n2)N)C(=O)c2c1cccc2
InChI:   InChI=1/C12H11N5O2/c13-12-14-9(15-16-12)5-6-17-10(18)7-3-1-2-4-8(7)11(17)19/h1-4H,5-6H2,(H3,13,14,15,16)

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Potential Energy
Epot(MMFF94)=30.4802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.253 g/mol  logS: -2.51704  SlogP: 0.22557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018586  Sterimol/B1: 2.48837  Sterimol/B2: 2.96895  Sterimol/B3: 3.19037
  Sterimol/B4: 4.94581  Sterimol/L: 16.0186 
 
 Surface and Volume Properties
  Accessible surface: 477.752  Positive charged surface: 295.84  Negative charged surface: 181.912  Volume: 224.875
  Hydrophobic surface: 234.91  Hydrophilic surface: 242.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.