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NCID-ZINC04809148

 MMsINC code: MMs02409246
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C(NO)c1cc(N)ccc1
InChI:   InChI=1/C7H8N2O2/c8-6-3-1-2-5(4-6)7(10)9-11/h1-4,11H,8H2,(H,9,10)

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Potential Energy
Epot(MMFF94)=57.4659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.16127  SlogP: 0.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.15157e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09893  Sterimol/B3: 2.5621
  Sterimol/B4: 5.61757  Sterimol/L: 11.5091 
 
 Surface and Volume Properties
  Accessible surface: 326.642  Positive charged surface: 185.912  Negative charged surface: 140.731  Volume: 138.5
  Hydrophobic surface: 146.143  Hydrophilic surface: 180.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.