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PUBCHEM-ZINC01644342

 MMsINC code: MMs02817511
Type: Neutral
Formula: C9H15ClN4O3
SMILES:   ClCC[N+]([O-])(CCCn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C9H15ClN4O3/c1-14(17,8-3-10)7-2-5-12-6-4-11-9(12)13(15)16/h4,6H,2-3,5,7-8H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.697 g/mol  logS: -2.47331  SlogP: 1.631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0910428  Sterimol/B1: 2.18022  Sterimol/B2: 3.89651  Sterimol/B3: 4.11662
  Sterimol/B4: 4.94708  Sterimol/L: 15.0252 
 
 Surface and Volume Properties
  Accessible surface: 460.244  Positive charged surface: 263.68  Negative charged surface: 196.564  Volume: 229
  Hydrophobic surface: 248.877  Hydrophilic surface: 211.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.