MMsINC Database Search


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MMsINC code: MMs00076688

Type: Neutral
Formula: C₁₅H₁₄ClN₃

SMILES:

Clc1ccc(NCc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C15H14ClN3/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(16)7-9-12/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0467 kcal/mol

Physical Properties
Molecular Weight: 271.751 g/mol	logS: -3.82906	SlogP: 4.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0727587	Sterimol/B1: 2.1657	Sterimol/B2: 3.54823	Sterimol/B3: 3.58654
Sterimol/B4: 6.5383	Sterimol/L: 17.0105

Surface and Volume Properties
Accessible surface: 510.366	Positive charged surface: 277.96	Negative charged surface: 232.405	Volume: 260.125
Hydrophobic surface: 467.153	Hydrophilic surface: 43.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00076689
ASINEX-ZINC00111477