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NCID-ZINC01625236

 MMsINC code: MMs02272050
Type: Neutral
Formula: C20H16N5+
SMILES:   [NH2+]=C(Nc1nc(cc2c1cccc2)-c1ncccc1)c1ncccc1
InChI:   InChI=1/C20H15N5/c21-19(17-10-4-6-12-23-17)25-20-15-8-2-1-7-14(15)13-18(24-20)16-9-3-5-11-22-16/h1-13H,(H2,21,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.383 g/mol  logS: -4.46286  SlogP: 2.3096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00857644  Sterimol/B1: 2.53103  Sterimol/B2: 2.75526  Sterimol/B3: 4.88911
  Sterimol/B4: 8.21098  Sterimol/L: 16.3416 
 
 Surface and Volume Properties
  Accessible surface: 576.292  Positive charged surface: 358.558  Negative charged surface: 207.396  Volume: 320.75
  Hydrophobic surface: 488.203  Hydrophilic surface: 88.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02272051
NCID-ZINC01625236