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CHEMDIV-ZINC00119110

 MMsINC code: MMs00833769
Type: Neutral
Formula: C15H15N5O3
SMILES:   O=C1N(C(C(C)C)C(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C15H15N5O3/c1-8(2)11(12(21)18-15-16-7-17-19-15)20-13(22)9-5-3-4-6-10(9)14(20)23/h3-8,11H,1-2H3,(H2,16,17,18,19,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.317 g/mol  logS: -3.86215  SlogP: 1.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102008  Sterimol/B1: 2.31096  Sterimol/B2: 3.47857  Sterimol/B3: 4.52513
  Sterimol/B4: 8.14042  Sterimol/L: 15.7241 
 
 Surface and Volume Properties
  Accessible surface: 520.302  Positive charged surface: 320.726  Negative charged surface: 199.576  Volume: 280.875
  Hydrophobic surface: 316.632  Hydrophilic surface: 203.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.