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PUBCHEM-ZINC05284370

 MMsINC code: MMs03232398
Type: Neutral
Formula: C10H13N3
SMILES:   n1nn(c2c1cccc2)C(C)(C)C
InChI:   InChI=1/C10H13N3/c1-10(2,3)13-9-7-5-4-6-8(9)11-12-13/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -2.0323  SlogP: 2.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132549  Sterimol/B1: 2.37554  Sterimol/B2: 2.88144  Sterimol/B3: 4.87369
  Sterimol/B4: 5.13228  Sterimol/L: 11.4114 
 
 Surface and Volume Properties
  Accessible surface: 369.566  Positive charged surface: 205.381  Negative charged surface: 164.185  Volume: 181.625
  Hydrophobic surface: 262.487  Hydrophilic surface: 107.079
 
 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.