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CHEMDIV-ZINC04937622

 MMsINC code: MMs00971429
Type: Neutral
Formula: C10H15N3O4
SMILES:   o1nc(C(=O)NC(C)C)c([N+](=O)[O-])c1C(C)C
InChI:   InChI=1/C10H15N3O4/c1-5(2)9-8(13(15)16)7(12-17-9)10(14)11-6(3)4/h5-6H,1-4H3,(H,11,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -2.49186  SlogP: 1.8444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08013  Sterimol/B1: 2.49273  Sterimol/B2: 2.91423  Sterimol/B3: 4.47988
  Sterimol/B4: 5.736  Sterimol/L: 14.1077 
 
 Surface and Volume Properties
  Accessible surface: 463.97  Positive charged surface: 258.847  Negative charged surface: 205.123  Volume: 218.5
  Hydrophobic surface: 240.314  Hydrophilic surface: 223.656
 
 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.