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CHEMBRIDGE-ZINC00336241

 MMsINC code: MMs00608558
Type: Neutral
Formula: C9H13N3
SMILES:   n1cccnc1NC1CCCC1
InChI:   InChI=1/C9H13N3/c1-2-5-8(4-1)12-9-10-6-3-7-11-9/h3,6-8H,1-2,4-5H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.329095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -1.64186  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838277  Sterimol/B1: 3.21148  Sterimol/B2: 3.26866  Sterimol/B3: 3.33917
  Sterimol/B4: 3.77494  Sterimol/L: 12.2451 
 
 Surface and Volume Properties
  Accessible surface: 376.722  Positive charged surface: 301.058  Negative charged surface: 75.6636  Volume: 172.125
  Hydrophobic surface: 332.819  Hydrophilic surface: 43.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.