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PUBCHEM-ZINC04093886

 MMsINC code: MMs03089287
Type: Neutral
Formula: C10H11N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2NC(C)(C)C
InChI:   InChI=1/C10H11N5O5/c1-10(2,3)11-7-5(14(16)17)4-6(15(18)19)8-9(7)13-20-12-8/h4,11H,1-3H3

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Potential Energy
Epot(MMFF94)=188.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.228 g/mol  logS: -4.19808  SlogP: 2.2496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115416  Sterimol/B1: 2.83573  Sterimol/B2: 3.40039  Sterimol/B3: 3.8166
  Sterimol/B4: 6.83577  Sterimol/L: 12.4066 
 
 Surface and Volume Properties
  Accessible surface: 420.327  Positive charged surface: 189.73  Negative charged surface: 230.597  Volume: 220.875
  Hydrophobic surface: 145.558  Hydrophilic surface: 274.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.