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PUBCHEM-ZINC06349146

 MMsINC code: MMs03679216
Type: Neutral
Formula: C12H15N5O3
SMILES:   o1nc2c(n1)ccc(N1CCN(CC1)CC)c2[N+](=O)[O-]
InChI:   InChI=1/C12H15N5O3/c1-2-15-5-7-16(8-6-15)10-4-3-9-11(14-20-13-9)12(10)17(18)19/h3-4H,2,5-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.284 g/mol  logS: -2.93111  SlogP: 1.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108339  Sterimol/B1: 2.79717  Sterimol/B2: 3.86403  Sterimol/B3: 4.51683
  Sterimol/B4: 5.35834  Sterimol/L: 14.9773 
 
 Surface and Volume Properties
  Accessible surface: 468.763  Positive charged surface: 289.095  Negative charged surface: 179.667  Volume: 242.875
  Hydrophobic surface: 264.727  Hydrophilic surface: 204.036
 
 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


MMs03679217
PUBCHEM-ZINC06349146