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ENAMINE-ZINC03252941

 MMsINC code: MMs01331791
Type: Neutral
Formula: C12H17N3O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N1C(CCCC1C)C
InChI:   InChI=1/C12H17N3O3/c1-9-4-3-5-10(2)14(9)13-8-11-6-7-12(18-11)15(16)17/h6-10H,3-5H2,1-2H3/b13-8+/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -3.52026  SlogP: 2.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120069  Sterimol/B1: 2.47692  Sterimol/B2: 3.99518  Sterimol/B3: 4.17927
  Sterimol/B4: 7.06681  Sterimol/L: 14.5425 
 
 Surface and Volume Properties
  Accessible surface: 480.721  Positive charged surface: 289.103  Negative charged surface: 191.618  Volume: 238.75
  Hydrophobic surface: 323.272  Hydrophilic surface: 157.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.