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IBS-ZINC05215224

 MMsINC code: MMs01931676
Type: Neutral
Formula: C11H19N7O3
SMILES:   OCCNc1nc(N2CCN(CC2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C11H19N7O3/c1-16-3-5-17(6-4-16)10-8(18(20)21)9(12)14-11(15-10)13-2-7-19/h19H,2-7H2,1H3,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.319 g/mol  logS: -1.59117  SlogP: -0.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07835  Sterimol/B1: 3.18322  Sterimol/B2: 3.5801  Sterimol/B3: 3.59827
  Sterimol/B4: 7.36178  Sterimol/L: 15.0024 
 
 Surface and Volume Properties
  Accessible surface: 534.214  Positive charged surface: 429.7  Negative charged surface: 104.515  Volume: 266.5
  Hydrophobic surface: 290.304  Hydrophilic surface: 243.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01931677
IBS-ZINC05215224