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IBS-ZINC04733018

 MMsINC code: MMs01890704
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=Nc1c(N)c([N+](=O)[O-])ccc1NC(C)C
InChI:   InChI=1/C9H12N4O3/c1-5(2)11-6-3-4-7(13(15)16)8(10)9(6)12-14/h3-5,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -2.80381  SlogP: 2.3952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632911  Sterimol/B1: 2.46664  Sterimol/B2: 4.1005  Sterimol/B3: 4.34978
  Sterimol/B4: 4.95982  Sterimol/L: 12.7379 
 
 Surface and Volume Properties
  Accessible surface: 411.522  Positive charged surface: 219.983  Negative charged surface: 191.539  Volume: 197.75
  Hydrophobic surface: 234.675  Hydrophilic surface: 176.847
 
 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.