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NCID-ZINC01574475

 MMsINC code: MMs02233645
Type: Ionized
Formula: C11H13N4O2-
SMILES:   O=C([O-])CCc1ccc(cc1)\C=N/NC(N)=N
InChI:   InChI=1/C11H14N4O2/c12-11(13)15-14-7-9-3-1-8(2-4-9)5-6-10(16)17/h1-4,7H,5-6H2,(H,16,17)(H4,12,13,15)/p-1/b14-7-

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Potential Energy
Epot(MMFF94)=19.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.251 g/mol  logS: -2.09146  SlogP: -0.81396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550325  Sterimol/B1: 3.04856  Sterimol/B2: 3.11017  Sterimol/B3: 3.13492
  Sterimol/B4: 4.98438  Sterimol/L: 15.6236 
 
 Surface and Volume Properties
  Accessible surface: 467.845  Positive charged surface: 281.408  Negative charged surface: 186.437  Volume: 221.75
  Hydrophobic surface: 198.778  Hydrophilic surface: 269.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02233644
NCID-ZINC01574475