MMsINC Database Search


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MMsINC code: MMs00549078

Type: Neutral
Formula: C₁₅H₁₀N₄O

SMILES:

O=C1N2C(=NC(Nc3ccccc3)=C1C#N)C=CC=C2

InChI:

InChI=1/C15H10N4O/c16-10-12-14(17-11-6-2-1-3-7-11)18-13-8-4-5-9-19(13)15(12)20/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6207 kcal/mol

Physical Properties
Molecular Weight: 262.272 g/mol	logS: -3.82036	SlogP: 2.15788	Reactive groups: 0

Topological Properties
Globularity: 0.0318625	Sterimol/B1: 2.79517	Sterimol/B2: 2.81291	Sterimol/B3: 3.41302
Sterimol/B4: 7.95787	Sterimol/L: 13.6473

Surface and Volume Properties
Accessible surface: 471.535	Positive charged surface: 239.841	Negative charged surface: 231.694	Volume: 243.25
Hydrophobic surface: 333.367	Hydrophilic surface: 138.168

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.