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CHEMDIV-ZINC00095718

 MMsINC code: MMs00832412
Type: Neutral
Formula: C15H13N5O3
SMILES:   O=C1N(C(=O)CC1)c1nc2n(n1)C(CC(=O)N2)c1ccccc1
InChI:   InChI=1/C15H13N5O3/c21-11-8-10(9-4-2-1-3-5-9)20-14(16-11)17-15(18-20)19-12(22)6-7-13(19)23/h1-5,10H,6-8H2,(H,16,17,18,21)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.301 g/mol  logS: -3.47771  SlogP: 0.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125843  Sterimol/B1: 2.75746  Sterimol/B2: 3.01899  Sterimol/B3: 4.97177
  Sterimol/B4: 7.20855  Sterimol/L: 13.6668 
 
 Surface and Volume Properties
  Accessible surface: 517.64  Positive charged surface: 295.351  Negative charged surface: 222.289  Volume: 269.375
  Hydrophobic surface: 322.461  Hydrophilic surface: 195.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.