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NCID-ZINC01579320

 MMsINC code: MMs02237144
Type: Neutral
Formula: C9H10N4O4
SMILES:   OC(Cn1nnc2cc([N+](=O)[O-])ccc12)CO
InChI:   InChI=1/C9H10N4O4/c14-5-7(15)4-12-9-2-1-6(13(16)17)3-8(9)10-11-12/h1-3,7,14-15H,4-5H2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=60.4272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -1.43582  SlogP: -0.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499982  Sterimol/B1: 2.51771  Sterimol/B2: 2.76038  Sterimol/B3: 3.20337
  Sterimol/B4: 5.65593  Sterimol/L: 13.9656 
 
 Surface and Volume Properties
  Accessible surface: 421.735  Positive charged surface: 209.633  Negative charged surface: 212.102  Volume: 197.5
  Hydrophobic surface: 190.529  Hydrophilic surface: 231.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.