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PUBCHEM-ZINC02178870

 MMsINC code: MMs02881768
Type: Neutral
Formula: C12H8N6O4
SMILES:   O=C1NC(=O)N(C=C1C#N)CCN1C=C(C#N)C(=O)NC1=O
InChI:   InChI=1/C12H8N6O4/c13-3-7-5-17(11(21)15-9(7)19)1-2-18-6-8(4-14)10(20)16-12(18)22/h5-6H,1-2H2,(H,15,19,21)(H,16,20,22)

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Potential Energy
Epot(MMFF94)=-14.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.234 g/mol  logS: -1.7975  SlogP: -1.09503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251702  Sterimol/B1: 2.44859  Sterimol/B2: 2.99099  Sterimol/B3: 4.14961
  Sterimol/B4: 5.13735  Sterimol/L: 14.9147 
 
 Surface and Volume Properties
  Accessible surface: 488.786  Positive charged surface: 253.988  Negative charged surface: 234.799  Volume: 243.5
  Hydrophobic surface: 111.789  Hydrophilic surface: 376.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.