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PUBCHEM-ZINC05620039

 MMsINC code: MMs03326562
Type: Neutral
Formula: C10H13N3
SMILES:   n1nn(c2c1c(ccc2)C)C(C)C
InChI:   InChI=1/C10H13N3/c1-7(2)13-9-6-4-5-8(3)10(9)11-12-13/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.86556  SlogP: 2.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101593  Sterimol/B1: 2.38148  Sterimol/B2: 3.6213  Sterimol/B3: 3.62734
  Sterimol/B4: 5.86434  Sterimol/L: 11.5807 
 
 Surface and Volume Properties
  Accessible surface: 388.489  Positive charged surface: 229.067  Negative charged surface: 159.422  Volume: 183.25
  Hydrophobic surface: 302.084  Hydrophilic surface: 86.405
 
 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.