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PUBCHEM-ZINC05953092

 MMsINC code: MMs03458018
Type: Neutral
Formula: C12H12N4O4
SMILES:   O(C(=O)c1nnn(c1C)-c1cc([N+](=O)[O-])ccc1)CC
InChI:   InChI=1/C12H12N4O4/c1-3-20-12(17)11-8(2)15(14-13-11)9-5-4-6-10(7-9)16(18)19/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.252 g/mol  logS: -3.02453  SlogP: 1.66062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253309  Sterimol/B1: 2.5939  Sterimol/B2: 3.16372  Sterimol/B3: 3.85793
  Sterimol/B4: 4.97588  Sterimol/L: 17.0361 
 
 Surface and Volume Properties
  Accessible surface: 498  Positive charged surface: 243.049  Negative charged surface: 254.952  Volume: 239.875
  Hydrophobic surface: 304.762  Hydrophilic surface: 193.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.