MMsINC Database Search


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MMsINC code: MMs02184501

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C\c1ccc(N(C)C)cc1)/C#N

InChI:

InChI=1/C19H16N4O/c1-23(2)15-9-7-13(8-10-15)11-14(12-20)18-21-17-6-4-3-5-16(17)19(24)22-18/h3-11H,1-2H3,(H,21,22,24)/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.305 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.77954	SlogP: 3.13318	Reactive groups: 0

Topological Properties
Globularity: 0.191278	Sterimol/B1: 3.87399	Sterimol/B2: 4.70132	Sterimol/B3: 5.14105
Sterimol/B4: 7.38789	Sterimol/L: 12.5199

Surface and Volume Properties
Accessible surface: 554.37	Positive charged surface: 347.265	Negative charged surface: 207.105	Volume: 308.75
Hydrophobic surface: 414.158	Hydrophilic surface: 140.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.