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NCID-ZINC06001805

 MMsINC code: MMs02514220
Type: Neutral
Formula: C11H12N4O2
SMILES:   OC(=O)c1ccccc1\C=N/N=C1NCCN1
InChI:   InChI=1/C11H12N4O2/c16-10(17)9-4-2-1-3-8(9)7-14-15-11-12-5-6-13-11/h1-4,7H,5-6H2,(H,16,17)(H2,12,13,15)/b14-7-

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Potential Energy
Epot(MMFF94)=65.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -1.82448  SlogP: 0.2675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255901  Sterimol/B1: 2.26071  Sterimol/B2: 2.45758  Sterimol/B3: 3.35571
  Sterimol/B4: 6.56085  Sterimol/L: 13.3678 
 
 Surface and Volume Properties
  Accessible surface: 444.583  Positive charged surface: 327.41  Negative charged surface: 117.173  Volume: 212.125
  Hydrophobic surface: 231.658  Hydrophilic surface: 212.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02514221
NCID-ZINC06001805