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PUBCHEM-ZINC00386936

 MMsINC code: MMs02670503
Type: Neutral
Formula: C16H16N4O3
SMILES:   O=C1NC(=NC=2NC(C)=C(C(OC)=O)C(C1=2)c1ccccc1)N
InChI:   InChI=1/C16H16N4O3/c1-8-10(15(22)23-2)11(9-6-4-3-5-7-9)12-13(18-8)19-16(17)20-14(12)21/h3-7,11H,1-2H3,(H4,17,18,19,20,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.05506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.59436  SlogP: 0.4765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189476  Sterimol/B1: 2.26208  Sterimol/B2: 3.73854  Sterimol/B3: 4.55078
  Sterimol/B4: 9.08899  Sterimol/L: 14.094 
 
 Surface and Volume Properties
  Accessible surface: 520.854  Positive charged surface: 351.79  Negative charged surface: 169.064  Volume: 283.125
  Hydrophobic surface: 312.568  Hydrophilic surface: 208.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.