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PUBCHEM-ZINC05114161

 MMsINC code: MMs03202260
Type: Neutral
Formula: C9H11N5O4
SMILES:   O=C1N(CCN1C(=O)C)c1ncc([N+](=O)[O-])n1C
InChI:   InChI=1/C9H11N5O4/c1-6(15)12-3-4-13(9(12)16)8-10-5-7(11(8)2)14(17)18/h5H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.218 g/mol  logS: -1.96118  SlogP: 0.476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243426  Sterimol/B1: 2.54016  Sterimol/B2: 2.55575  Sterimol/B3: 3.09642
  Sterimol/B4: 5.23392  Sterimol/L: 13.8874 
 
 Surface and Volume Properties
  Accessible surface: 427.211  Positive charged surface: 266.922  Negative charged surface: 160.288  Volume: 208.5
  Hydrophobic surface: 259.179  Hydrophilic surface: 168.032
 
 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.