MMsINC Database Search


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MMsINC code: MMs01301069

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-19(14-4-3-11-20-12-14)21-15-9-7-13(8-10-15)18-22-16-5-1-2-6-17(16)23-18/h1-12H,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1265 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.20209	SlogP: 3.8772	Reactive groups: 0

Topological Properties
Globularity: 0.00643731	Sterimol/B1: 2.47741	Sterimol/B2: 2.73113	Sterimol/B3: 3.92271
Sterimol/B4: 4.39916	Sterimol/L: 20.132

Surface and Volume Properties
Accessible surface: 572.009	Positive charged surface: 341.197	Negative charged surface: 230.812	Volume: 298.125
Hydrophobic surface: 484.129	Hydrophilic surface: 87.88

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.