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IFLAB-ZINC00150095

 MMsINC code: MMs01976100
Type: Neutral
Formula: C10H15N3
SMILES:   n1c(cc(nc1N1CCCC1)C)C
InChI:   InChI=1/C10H15N3/c1-8-7-9(2)12-10(11-8)13-5-3-4-6-13/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -1.99605  SlogP: 1.69364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708456  Sterimol/B1: 2.17686  Sterimol/B2: 2.57661  Sterimol/B3: 3.51341
  Sterimol/B4: 7.30207  Sterimol/L: 10.9418 
 
 Surface and Volume Properties
  Accessible surface: 407.367  Positive charged surface: 310.59  Negative charged surface: 96.7773  Volume: 187.625
  Hydrophobic surface: 369.81  Hydrophilic surface: 37.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.