MMsINC Database Search


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MMsINC code: MMs02586469

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C1NC(=NC(=C1C#N)c1ccccc1)Nc1ccc(cc1)C

InChI:

InChI=1/C18H14N4O/c1-12-7-9-14(10-8-12)20-18-21-16(13-5-3-2-4-6-13)15(11-19)17(23)22-18/h2-10H,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3251 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -5.25926	SlogP: 2.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0638698	Sterimol/B1: 2.65745	Sterimol/B2: 3.69586	Sterimol/B3: 3.73268
Sterimol/B4: 7.86996	Sterimol/L: 14.5455

Surface and Volume Properties
Accessible surface: 540.865	Positive charged surface: 308.971	Negative charged surface: 231.894	Volume: 291.5
Hydrophobic surface: 376.55	Hydrophilic surface: 164.315

Pharmacophoric Properties
Hydrogen bond donors: 2	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.