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CHEMDIV-ZINC00063588

 MMsINC code: MMs00830277
Type: Neutral
Formula: C12H17N5
SMILES:   N=1C(N(c2ccc(cc2)C)C(=NC=1N)N)(C)C
InChI:   InChI=1/C12H17N5/c1-8-4-6-9(7-5-8)17-11(14)15-10(13)16-12(17,2)3/h4-7H,1-3H3,(H4,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.88758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.303 g/mol  logS: -3.28539  SlogP: 1.18052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192637  Sterimol/B1: 3.30829  Sterimol/B2: 3.95279  Sterimol/B3: 4.24577
  Sterimol/B4: 4.41719  Sterimol/L: 13.2512 
 
 Surface and Volume Properties
  Accessible surface: 453.22  Positive charged surface: 309.217  Negative charged surface: 144.003  Volume: 233.625
  Hydrophobic surface: 263.206  Hydrophilic surface: 190.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.