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TIMTEC-ZINC00035511

 MMsINC code: MMs03944677
Type: Neutral
Formula: C16H15N4O2+
SMILES:   OC(C(O)c1[nH+]c2c([nH]1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)/p+1/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -3.19991  SlogP: 1.8163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270217  Sterimol/B1: 3.05937  Sterimol/B2: 3.06393  Sterimol/B3: 3.35093
  Sterimol/B4: 4.70075  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 531.033  Positive charged surface: 319.169  Negative charged surface: 211.864  Volume: 272.25
  Hydrophobic surface: 368.148  Hydrophilic surface: 162.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs03944678
TIMTEC-ZINC00035511