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APOLLO-ZINC00105343

MMsINC code: MMs00042751

Type: Neutral
Formula: C15H15N5O
SMILES:   O=C(N(C)c1cc(ccc1)C1=Nn2c(nnc2C)C=C1)C
InChI:   InChI=1/C15H15N5O/c1-10-16-17-15-8-7-14(18-20(10)15)12-5-4-6-13(9-12)19(3)11(2)21/h4-9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.319 g/mol  logS: -2.73912  SlogP: 1.84842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117388  Sterimol/B1: 2.15875  Sterimol/B2: 2.31181  Sterimol/B3: 2.61706
  Sterimol/B4: 8.49862  Sterimol/L: 14.9262 
 
 Surface and Volume Properties
  Accessible surface: 514.118  Positive charged surface: 295.415  Negative charged surface: 218.703  Volume: 265.625
  Hydrophobic surface: 416.905  Hydrophilic surface: 97.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.