MMsINC Database Search


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MMsINC code: MMs02634065

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C(n1nccc1-c1n2c(nc1C)C=CC=C2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.363 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -3.77835	SlogP: 3.24102	Reactive groups: 0

Topological Properties
Globularity: 0.176381	Sterimol/B1: 2.272	Sterimol/B2: 3.06502	Sterimol/B3: 6.72654
Sterimol/B4: 7.10311	Sterimol/L: 15.2963

Surface and Volume Properties
Accessible surface: 526.496	Positive charged surface: 309.01	Negative charged surface: 217.486	Volume: 289.25
Hydrophobic surface: 490.836	Hydrophilic surface: 35.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.