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ENAMINE-ZINC03180014

 MMsINC code: MMs01297276
Type: Neutral
Formula: C12H15N5O4
SMILES:   O(C)c1c(OC)cc(NC(=O)Nn2cnnc2)cc1OC
InChI:   InChI=1/C12H15N5O4/c1-19-9-4-8(5-10(20-2)11(9)21-3)15-12(18)16-17-6-13-14-7-17/h4-7H,1-3H3,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.283 g/mol  logS: -1.9781  SlogP: 1.0795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299096  Sterimol/B1: 2.04373  Sterimol/B2: 2.31334  Sterimol/B3: 3.01714
  Sterimol/B4: 9.18602  Sterimol/L: 15.6445 
 
 Surface and Volume Properties
  Accessible surface: 523.094  Positive charged surface: 419.532  Negative charged surface: 103.562  Volume: 260.5
  Hydrophobic surface: 387.111  Hydrophilic surface: 135.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.