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ENAMINE-ZINC05700046

 MMsINC code: MMs01635332
Type: Neutral
Formula: C11H13N3O4
SMILES:   OC1CC(N(C1)c1ccc([N+](=O)[O-])cc1)C(=O)N
InChI:   InChI=1/C11H13N3O4/c12-11(16)10-5-9(15)6-13(10)7-1-3-8(4-2-7)14(17)18/h1-4,9-10,15H,5-6H2,(H2,12,16)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=145.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -2.52915  SlogP: 0.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776292  Sterimol/B1: 2.97406  Sterimol/B2: 3.48946  Sterimol/B3: 3.81281
  Sterimol/B4: 6.22073  Sterimol/L: 12.5041 
 
 Surface and Volume Properties
  Accessible surface: 435.378  Positive charged surface: 239.948  Negative charged surface: 195.43  Volume: 217.375
  Hydrophobic surface: 207.329  Hydrophilic surface: 228.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.