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CHEMBRIDGE-ZINC03912537

 MMsINC code: MMs00757620
Type: Neutral
Formula: C11H18N6O3
SMILES:   O1CCN(CC1)CCCNc1ncnc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C11H18N6O3/c12-10-9(17(18)19)11(15-8-14-10)13-2-1-3-16-4-6-20-7-5-16/h8H,1-7H2,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.304 g/mol  logS: -1.60897  SlogP: 0.1012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331911  Sterimol/B1: 2.53398  Sterimol/B2: 2.82573  Sterimol/B3: 3.80504
  Sterimol/B4: 6.65986  Sterimol/L: 16.628 
 
 Surface and Volume Properties
  Accessible surface: 516.083  Positive charged surface: 391.229  Negative charged surface: 124.854  Volume: 253.625
  Hydrophobic surface: 283.666  Hydrophilic surface: 232.417
 
 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


MMs00757621
CHEMBRIDGE-ZINC03912537