MMsINC Database Search


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MMsINC code: MMs00469066

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

O=C1N(c2c(cccc2)C12N=C1C(=N2)C=CC=C1)C

InChI:

InChI=1/C15H11N3O/c1-18-13-9-5-2-6-10(13)15(14(18)19)16-11-7-3-4-8-12(11)17-15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7508 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -3.8209	SlogP: 2.1489	Reactive groups: 0

Topological Properties
Globularity: 0.0915566	Sterimol/B1: 2.39075	Sterimol/B2: 3.99013	Sterimol/B3: 3.99845
Sterimol/B4: 7.70154	Sterimol/L: 12.8267

Surface and Volume Properties
Accessible surface: 461.762	Positive charged surface: 257.115	Negative charged surface: 204.647	Volume: 237.5
Hydrophobic surface: 387.525	Hydrophilic surface: 74.237

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.