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NCID-ZINC01565796

 MMsINC code: MMs02227273
Type: Neutral
Formula: C11H12N4O3
SMILES:   O=C(n1c2c(nc1)cc([N+](=O)[O-])cc2)NCCC
InChI:   InChI=1/C11H12N4O3/c1-2-5-12-11(16)14-7-13-9-6-8(15(17)18)3-4-10(9)14/h3-4,6-7H,2,5H2,1H3,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -3.24633  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102993  Sterimol/B1: 2.37782  Sterimol/B2: 2.38075  Sterimol/B3: 3.35016
  Sterimol/B4: 4.52999  Sterimol/L: 16.4644 
 
 Surface and Volume Properties
  Accessible surface: 459.35  Positive charged surface: 259.1  Negative charged surface: 200.25  Volume: 220.25
  Hydrophobic surface: 285.322  Hydrophilic surface: 174.028
 
 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.