MMsINC Database Search


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MMsINC code: MMs02661429

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1c(ncnc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H11N3/c1-3-7-12(8-4-1)14-16-11-17-15(18-14)13-9-5-2-6-10-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1083 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -5.82152	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 4.85206e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10331	Sterimol/B3: 3.26234
Sterimol/B4: 6.67098	Sterimol/L: 14.5175

Surface and Volume Properties
Accessible surface: 463.038	Positive charged surface: 250.771	Negative charged surface: 201.195	Volume: 234.125
Hydrophobic surface: 393.838	Hydrophilic surface: 69.2

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.