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OTAVA-ZINC04746605

 MMsINC code: MMs02585619
Type: Neutral
Formula: C16H13N5O3
SMILES:   O=C\1N(N=C(N)/C/1=N\Nc1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C16H13N5O3/c17-14-13(15(22)21(20-14)10-6-2-1-3-7-10)19-18-12-9-5-4-8-11(12)16(23)24/h1-9,18H,(H2,17,20)(H,23,24)/b19-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.312 g/mol  logS: -4.03174  SlogP: 1.4717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000724844  Sterimol/B1: 2.16495  Sterimol/B2: 2.18184  Sterimol/B3: 4.19369
  Sterimol/B4: 7.34313  Sterimol/L: 16.8539 
 
 Surface and Volume Properties
  Accessible surface: 546.164  Positive charged surface: 319.67  Negative charged surface: 226.493  Volume: 284.875
  Hydrophobic surface: 338.275  Hydrophilic surface: 207.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02585620
OTAVA-ZINC04746605