MMsINC Database Search


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MMsINC code: MMs00090088

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

O=C1N=C2N(N=C1C)c1c(N2Cc2ccccc2)cccc1

InChI:

InChI=1/C17H14N4O/c1-12-16(22)18-17-20(11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)21(17)19-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.815 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -4.33879	SlogP: 3.0517	Reactive groups: 0

Topological Properties
Globularity: 0.113957	Sterimol/B1: 2.91456	Sterimol/B2: 3.50694	Sterimol/B3: 4.37415
Sterimol/B4: 8.14006	Sterimol/L: 13.4755

Surface and Volume Properties
Accessible surface: 508.046	Positive charged surface: 292.388	Negative charged surface: 215.658	Volume: 278.25
Hydrophobic surface: 422.71	Hydrophilic surface: 85.336

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.