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PUBCHEM-ZINC04114237

 MMsINC code: MMs03092307
Type: Neutral
Formula: C10H11N7O3
SMILES:   O=C1NC(=NC(N(CCC#N)CCC#N)=C1[N+](=O)[O-])N
InChI:   InChI=1/C10H11N7O3/c11-3-1-5-16(6-2-4-12)8-7(17(19)20)9(18)15-10(13)14-8/h1-2,5-6H2,(H3,13,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.244 g/mol  logS: -2.2113  SlogP: -0.993932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.327943  Sterimol/B1: 3.29083  Sterimol/B2: 3.75274  Sterimol/B3: 5.07096
  Sterimol/B4: 8.00798  Sterimol/L: 11.1188 
 
 Surface and Volume Properties
  Accessible surface: 472.503  Positive charged surface: 279.091  Negative charged surface: 193.412  Volume: 236.375
  Hydrophobic surface: 95.7538  Hydrophilic surface: 376.7492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.