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ASINEX-ZINC06674427

 MMsINC code: MMs00441995
Type: Neutral
Formula: C17H16N4O3
SMILES:   O=C/1N(N=C(C)\C\1=C/c1cnn(C)c1C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H16N4O3/c1-10-15(8-13-9-18-20(3)11(13)2)16(22)21(19-10)14-6-4-12(5-7-14)17(23)24/h4-9H,1-3H3,(H,23,24)/b15-8+

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Potential Energy
Epot(MMFF94)=112.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.34 g/mol  logS: -3.07137  SlogP: 2.59202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227321  Sterimol/B1: 2.21011  Sterimol/B2: 2.32707  Sterimol/B3: 4.29503
  Sterimol/B4: 6.18578  Sterimol/L: 18.7675 
 
 Surface and Volume Properties
  Accessible surface: 564.022  Positive charged surface: 349.645  Negative charged surface: 214.377  Volume: 300.375
  Hydrophobic surface: 390.613  Hydrophilic surface: 173.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00441996
ASINEX-ZINC06674427