MMsINC Database Search


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MMsINC code: MMs00179428

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

[nH]1cc(c2c1cccc2)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C19H16N4/c1-12-10-18-14-7-3-5-9-17(14)21-19(23(18)22-12)15-11-20-16-8-4-2-6-13(15)16/h2-11,19-21H,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4882 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -4.30733	SlogP: 4.40772	Reactive groups: 0

Topological Properties
Globularity: 0.133237	Sterimol/B1: 2.12366	Sterimol/B2: 2.97124	Sterimol/B3: 4.25283
Sterimol/B4: 9.24427	Sterimol/L: 14.2408

Surface and Volume Properties
Accessible surface: 533.593	Positive charged surface: 311.696	Negative charged surface: 217.074	Volume: 293.25
Hydrophobic surface: 452.28	Hydrophilic surface: 81.313

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.