MMsINC Database Search


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MMsINC code: MMs02237973

Type: Neutral
Formula: C₁₅H₁₀ClN₃

SMILES:

Clc1cc2c3c(n(c2cc1)C)ccc1c3ncnc1

InChI:

InChI=1/C15H10ClN3/c1-19-12-5-3-10(16)6-11(12)14-13(19)4-2-9-7-17-8-18-15(9)14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.21 kcal/mol

Physical Properties
Molecular Weight: 267.719 g/mol	logS: -4.8993	SlogP: 4.2873	Reactive groups: 0

Topological Properties
Globularity: 0.00718752	Sterimol/B1: 2.11094	Sterimol/B2: 2.20299	Sterimol/B3: 2.51311
Sterimol/B4: 8.8855	Sterimol/L: 12.5986

Surface and Volume Properties
Accessible surface: 456.141	Positive charged surface: 256.314	Negative charged surface: 182.814	Volume: 243.375
Hydrophobic surface: 395.037	Hydrophilic surface: 61.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.