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PUBCHEM-ZINC04085845

 MMsINC code: MMs03089029
Type: Neutral
Formula: C7H11N5O3
SMILES:   O=C1NC(=NC(NC)=C1[N+](=O)[O-])N(C)C
InChI:   InChI=1/C7H11N5O3/c1-8-5-4(12(14)15)6(13)10-7(9-5)11(2)3/h1-3H3,(H2,8,9,10,13)

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Potential Energy
Epot(MMFF94)=10.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.197 g/mol  logS: -1.34979  SlogP: -1.301  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0302942  Sterimol/B1: 2.01619  Sterimol/B2: 2.51432  Sterimol/B3: 2.58349
  Sterimol/B4: 7.51409  Sterimol/L: 11.2288 
 
 Surface and Volume Properties
  Accessible surface: 390.61  Positive charged surface: 287.682  Negative charged surface: 102.928  Volume: 181.75
  Hydrophobic surface: 217.236  Hydrophilic surface: 173.374
 
 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.