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NCID-ZINC05339765

 MMsINC code: MMs02452642
Type: Neutral
Formula: C10H12N4O4
SMILES:   o1[n+]([O-])c2c(n1)c([N+](=O)[O-])ccc2N(CC)CC
InChI:   InChI=1/C10H12N4O4/c1-3-12(4-2)8-6-5-7(13(15)16)9-10(8)14(17)18-11-9/h5-6H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -3.54488  SlogP: 1.2156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235543  Sterimol/B1: 2.24594  Sterimol/B2: 3.29186  Sterimol/B3: 5.28014
  Sterimol/B4: 5.71089  Sterimol/L: 12.3521 
 
 Surface and Volume Properties
  Accessible surface: 426.421  Positive charged surface: 204.049  Negative charged surface: 222.372  Volume: 212.75
  Hydrophobic surface: 223.735  Hydrophilic surface: 202.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.