MMsINC Database Search


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MMsINC code: MMs02134287

Type: Neutral
Formula: C₁₄H₁₁ClN₄

SMILES:

Clc1ccc(cc1)-c1nnnn1Cc1ccccc1

InChI:

InChI=1/C14H11ClN4/c15-13-8-6-12(7-9-13)14-16-17-18-19(14)10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1287 kcal/mol

Physical Properties
Molecular Weight: 270.723 g/mol	logS: -4.41732	SlogP: 3.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0778199	Sterimol/B1: 3.52855	Sterimol/B2: 3.75623	Sterimol/B3: 3.92179
Sterimol/B4: 5.17802	Sterimol/L: 15.4894

Surface and Volume Properties
Accessible surface: 479.629	Positive charged surface: 201.57	Negative charged surface: 244.597	Volume: 248.125
Hydrophobic surface: 441.806	Hydrophilic surface: 37.823

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.