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NCID-ZINC04085831

 MMsINC code: MMs02382493
Type: Neutral
Formula: C8H10N4O3
SMILES:   O=C(NC)c1cc([N+](=O)[O-])cnc1NC
InChI:   InChI=1/C8H10N4O3/c1-9-7-6(8(13)10-2)3-5(4-11-7)12(14)15/h3-4H,1-2H3,(H,9,11)(H,10,13)

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Potential Energy
Epot(MMFF94)=40.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.193 g/mol  logS: -1.17082  SlogP: 0.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227019  Sterimol/B1: 2.43232  Sterimol/B2: 2.45999  Sterimol/B3: 2.49994
  Sterimol/B4: 9.0836  Sterimol/L: 11.0834 
 
 Surface and Volume Properties
  Accessible surface: 402.815  Positive charged surface: 284.41  Negative charged surface: 118.406  Volume: 181.875
  Hydrophobic surface: 249.447  Hydrophilic surface: 153.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.