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PUBCHEM-ZINC05115895

 MMsINC code: MMs03203683
Type: Neutral
Formula: C9H14N4O3
SMILES:   OC(CN1CC1C)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C9H14N4O3/c1-7-4-12(7)6-8(14)5-11-3-2-10-9(11)13(15)16/h2-3,7-8,14H,4-6H2,1H3/t7-,8-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=68.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -1.44648  SlogP: 0.1227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0678142  Sterimol/B1: 2.44009  Sterimol/B2: 3.20226  Sterimol/B3: 3.594
  Sterimol/B4: 5.55914  Sterimol/L: 13.8081 
 
 Surface and Volume Properties
  Accessible surface: 442.174  Positive charged surface: 271.503  Negative charged surface: 170.67  Volume: 206.75
  Hydrophobic surface: 285.167  Hydrophilic surface: 157.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03203684
PUBCHEM-ZINC05115895