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ENAMINE-ZINC00378170

 MMsINC code: MMs01229286
Type: Neutral
Formula: C18H13N5O2
SMILES:   OC(=O)c1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1
InChI:   InChI=1/C18H13N5O2/c24-18(25)12-6-8-13(9-7-12)22-16-15-10-21-23(17(15)20-11-19-16)14-4-2-1-3-5-14/h1-11H,(H,24,25)(H,19,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.335 g/mol  logS: -4.95381  SlogP: 3.2573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211365  Sterimol/B1: 2.82455  Sterimol/B2: 2.93527  Sterimol/B3: 3.53271
  Sterimol/B4: 5.36857  Sterimol/L: 19.4205 
 
 Surface and Volume Properties
  Accessible surface: 563.698  Positive charged surface: 340.365  Negative charged surface: 217.788  Volume: 300.375
  Hydrophobic surface: 395.842  Hydrophilic surface: 167.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01229287
ENAMINE-ZINC00378170