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CHEMBLOCK-ZINC00129660

 MMsINC code: MMs00500984
Type: Neutral
Formula: C13H16N4O
SMILES:   O=C(NC(C)c1ccc(cc1)CC)c1nc[nH]n1
InChI:   InChI=1/C13H16N4O/c1-3-10-4-6-11(7-5-10)9(2)16-13(18)12-14-8-15-17-12/h4-9H,3H2,1-2H3,(H,16,18)(H,14,15,17)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -3.04558  SlogP: 1.95357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701887  Sterimol/B1: 2.52401  Sterimol/B2: 2.57188  Sterimol/B3: 3.97138
  Sterimol/B4: 6.78729  Sterimol/L: 15.4492 
 
 Surface and Volume Properties
  Accessible surface: 497.234  Positive charged surface: 321.999  Negative charged surface: 175.235  Volume: 241.75
  Hydrophobic surface: 324.836  Hydrophilic surface: 172.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.