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ASINEX-ZINC04944792

 MMsINC code: MMs00409625
Type: Neutral
Formula: C16H16N4O3
SMILES:   O(CC=C)c1ccc(cc1)C1C2=C(NC(=O)C1)N=C(NC2=O)N
InChI:   InChI=1/C16H16N4O3/c1-2-7-23-10-5-3-9(4-6-10)11-8-12(21)18-14-13(11)15(22)20-16(17)19-14/h2-6,11H,1,7-8H2,(H4,17,18,19,20,21,22)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.43203  SlogP: 0.511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156292  Sterimol/B1: 3.7394  Sterimol/B2: 4.2635  Sterimol/B3: 4.87203
  Sterimol/B4: 5.74847  Sterimol/L: 16.004 
 
 Surface and Volume Properties
  Accessible surface: 538.348  Positive charged surface: 332.458  Negative charged surface: 205.889  Volume: 282.875
  Hydrophobic surface: 242.435  Hydrophilic surface: 295.913
 
 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.