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PUBCHEM-ZINC02046910

 MMsINC code: MMs02865184
Type: Neutral
Formula: C11H19N5O2
SMILES:   O(CC1CCCCC1)c1nc(nc(N)c1NO)N
InChI:   InChI=1/C11H19N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7,16-17H,1-6H2,(H4,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.306 g/mol  logS: -2.70278  SlogP: 1.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487789  Sterimol/B1: 2.64952  Sterimol/B2: 3.56474  Sterimol/B3: 4.8822
  Sterimol/B4: 5.32184  Sterimol/L: 14.4998 
 
 Surface and Volume Properties
  Accessible surface: 490.699  Positive charged surface: 395.87  Negative charged surface: 94.829  Volume: 239
  Hydrophobic surface: 240.072  Hydrophilic surface: 250.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.