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IBS-ZINC05178142

 MMsINC code: MMs01927681
Type: Neutral
Formula: C13H23N7O3
SMILES:   O(CCCNc1nc(N2CCN(CC2)C)c([N+](=O)[O-])c(n1)N)C
InChI:   InChI=1/C13H23N7O3/c1-18-5-7-19(8-6-18)12-10(20(21)22)11(14)16-13(17-12)15-4-3-9-23-2/h3-9H2,1-2H3,(H3,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.373 g/mol  logS: -2.13812  SlogP: 0.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435869  Sterimol/B1: 2.12422  Sterimol/B2: 3.57717  Sterimol/B3: 3.58056
  Sterimol/B4: 8.19961  Sterimol/L: 18.3487 
 
 Surface and Volume Properties
  Accessible surface: 601.568  Positive charged surface: 501.624  Negative charged surface: 99.944  Volume: 303
  Hydrophobic surface: 398.665  Hydrophilic surface: 202.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01927682
IBS-ZINC05178142