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ASINEX-ZINC00119118

 MMsINC code: MMs00077952
Type: Neutral
Formula: C16H17N5O3
SMILES:   O=C1N(C(CC(C)C)C(=O)Nc2nc[nH]n2)C(=O)c2c1cccc2
InChI:   InChI=1/C16H17N5O3/c1-9(2)7-12(13(22)19-16-17-8-18-20-16)21-14(23)10-5-3-4-6-11(10)15(21)24/h3-6,8-9,12H,7H2,1-2H3,(H2,17,18,19,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=48.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -4.69082  SlogP: 1.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134512  Sterimol/B1: 2.58931  Sterimol/B2: 3.12618  Sterimol/B3: 4.98226
  Sterimol/B4: 8.52771  Sterimol/L: 15.8968 
 
 Surface and Volume Properties
  Accessible surface: 556.829  Positive charged surface: 348.302  Negative charged surface: 208.527  Volume: 299.125
  Hydrophobic surface: 342.71  Hydrophilic surface: 214.119
 
 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.