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IBS-ZINC05322943

 MMsINC code: MMs01938881
Type: Neutral
Formula: C6H10N4O3
SMILES:   OCCNc1ncn(C)c1[N+](=O)[O-]
InChI:   InChI=1/C6H10N4O3/c1-9-4-8-5(7-2-3-11)6(9)10(12)13/h4,7,11H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: -0.88978  SlogP: 0.0917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472622  Sterimol/B1: 2.66409  Sterimol/B2: 3.11708  Sterimol/B3: 4.03465
  Sterimol/B4: 4.41267  Sterimol/L: 11.7681 
 
 Surface and Volume Properties
  Accessible surface: 383.82  Positive charged surface: 268.152  Negative charged surface: 115.667  Volume: 160.625
  Hydrophobic surface: 217.44  Hydrophilic surface: 166.38
 
 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.