MMsINC Database Search


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MMsINC code: MMs01901400

Type: Neutral
Formula: C₁₈H₁₀N₄O

SMILES:

O(c1ccc(cc1)C#N)c1nc(cc(n1)C#N)-c1ccccc1

InChI:

InChI=1/C18H10N4O/c19-11-13-6-8-16(9-7-13)23-18-21-15(12-20)10-17(22-18)14-4-2-1-3-5-14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0174 kcal/mol

Physical Properties
Molecular Weight: 298.305 g/mol	logS: -5.92215	SlogP: 3.67927	Reactive groups: 0

Topological Properties
Globularity: 0.0384537	Sterimol/B1: 3.48392	Sterimol/B2: 3.49752	Sterimol/B3: 3.61291
Sterimol/B4: 7.03853	Sterimol/L: 18.2055

Surface and Volume Properties
Accessible surface: 558.139	Positive charged surface: 273.899	Negative charged surface: 278.704	Volume: 284.125
Hydrophobic surface: 363.594	Hydrophilic surface: 194.545

Pharmacophoric Properties
Hydrogen bond donors: 0	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.