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CHEMBRIDGE-ZINC00301681

 MMsINC code: MMs00604044
Type: Neutral
Formula: C13H13N3O4
SMILES:   O(C(=O)Cn1cncc1-c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C13H13N3O4/c1-2-20-13(17)8-15-9-14-7-12(15)10-3-5-11(6-4-10)16(18)19/h3-7,9H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=70.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -3.8039  SlogP: 2.2878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0551408  Sterimol/B1: 2.84485  Sterimol/B2: 3.27782  Sterimol/B3: 4.1536
  Sterimol/B4: 7.70863  Sterimol/L: 13.4707 
 
 Surface and Volume Properties
  Accessible surface: 486.873  Positive charged surface: 286.124  Negative charged surface: 200.749  Volume: 247.5
  Hydrophobic surface: 330.544  Hydrophilic surface: 156.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.