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PUBCHEM-ZINC01628501

 MMsINC code: MMs02816755
Type: Neutral
Formula: C12H16N6O3
SMILES:   O=C(NCCn1ccnc1)CCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N6O3/c19-11(14-4-8-16-7-3-13-10-16)2-1-6-17-9-5-15-12(17)18(20)21/h3,5,7,9-10H,1-2,4,6,8H2,(H,14,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.299 g/mol  logS: -1.82391  SlogP: 1.1172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048488  Sterimol/B1: 2.097  Sterimol/B2: 3.42482  Sterimol/B3: 4.26091
  Sterimol/B4: 5.30659  Sterimol/L: 17.6639 
 
 Surface and Volume Properties
  Accessible surface: 543.361  Positive charged surface: 374.584  Negative charged surface: 168.777  Volume: 264
  Hydrophobic surface: 338.151  Hydrophilic surface: 205.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.