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CHEMBRIDGE-ZINC04093876

 MMsINC code: MMs00761483
Type: Neutral
Formula: C12H13N5O5
SMILES:   o1nc2c(n1)c([N+](=O)[O-])cc([N+](=O)[O-])c2NC1CCCCC1
InChI:   InChI=1/C12H13N5O5/c18-16(19)8-6-9(17(20)21)11-12(15-22-14-11)10(8)13-7-4-2-1-3-5-7/h6-7,13H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.266 g/mol  logS: -4.68759  SlogP: 2.7838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122123  Sterimol/B1: 3.39283  Sterimol/B2: 3.71358  Sterimol/B3: 4.20529
  Sterimol/B4: 6.02143  Sterimol/L: 13.6086 
 
 Surface and Volume Properties
  Accessible surface: 465.212  Positive charged surface: 239.354  Negative charged surface: 225.858  Volume: 248
  Hydrophobic surface: 228.883  Hydrophilic surface: 236.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.