MMsINC Database Search


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MMsINC code: MMs02425576

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(N\N=C/c1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N4O/c24-19(9-13-10-20-17-7-3-1-5-15(13)17)23-22-12-14-11-21-18-8-4-2-6-16(14)18/h1-8,10-12,20-21H,9H2,(H,23,24)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.554 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.17942	SlogP: 3.34197	Reactive groups: 0

Topological Properties
Globularity: 0.0526781	Sterimol/B1: 2.46008	Sterimol/B2: 3.08222	Sterimol/B3: 4.22199
Sterimol/B4: 6.18356	Sterimol/L: 18.4426

Surface and Volume Properties
Accessible surface: 573.46	Positive charged surface: 322.065	Negative charged surface: 242.07	Volume: 305
Hydrophobic surface: 409.298	Hydrophilic surface: 164.162

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.