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IBS-ZINC00528420

 MMsINC code: MMs01747032
Type: Neutral
Formula: C12H13N5O
SMILES:   O=C(NNc1nc(cc(n1)C)C)c1cccnc1
InChI:   InChI=1/C12H13N5O/c1-8-6-9(2)15-12(14-8)17-16-11(18)10-4-3-5-13-7-10/h3-7H,1-2H3,(H,16,18)(H,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.27 g/mol  logS: -1.9254  SlogP: 1.24534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00677535  Sterimol/B1: 1.969  Sterimol/B2: 2.51211  Sterimol/B3: 2.51406
  Sterimol/B4: 6.98602  Sterimol/L: 15.5362 
 
 Surface and Volume Properties
  Accessible surface: 485.478  Positive charged surface: 324.901  Negative charged surface: 160.577  Volume: 233.375
  Hydrophobic surface: 372.137  Hydrophilic surface: 113.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.