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IBS-ZINC04863060

 MMsINC code: MMs01902641
Type: Neutral
Formula: C15H16N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc3cc(\N=C\N(C)C)ccc3nc12)C
InChI:   InChI=1/C15H16N6O2/c1-19(2)8-16-9-5-6-10-11(7-9)18-13-12(17-10)14(22)21(4)15(23)20(13)3/h5-8H,1-4H3/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.333 g/mol  logS: -1.57645  SlogP: 1.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196236  Sterimol/B1: 1.969  Sterimol/B2: 3.13969  Sterimol/B3: 3.21426
  Sterimol/B4: 7.43995  Sterimol/L: 17.4646 
 
 Surface and Volume Properties
  Accessible surface: 555.101  Positive charged surface: 441.559  Negative charged surface: 113.542  Volume: 287.625
  Hydrophobic surface: 419.217  Hydrophilic surface: 135.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.