MMsINC Database Search


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MMsINC code: MMs03153854

Type: Neutral
Formula: C₁₈H₁₄ClN₃

SMILES:

Clc1ccc(cc1)C=1N(c2nc(cn2C=1)-c1ccccc1)C

InChI:

InChI=1/C18H14ClN3/c1-21-17(14-7-9-15(19)10-8-14)12-22-11-16(20-18(21)22)13-5-3-2-4-6-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8924 kcal/mol

Physical Properties
Molecular Weight: 307.784 g/mol	logS: -5.79659	SlogP: 4.6089	Reactive groups: 0

Topological Properties
Globularity: 0.018261	Sterimol/B1: 2.04939	Sterimol/B2: 2.3719	Sterimol/B3: 3.26546
Sterimol/B4: 6.04282	Sterimol/L: 19.0278

Surface and Volume Properties
Accessible surface: 544.916	Positive charged surface: 287.71	Negative charged surface: 257.207	Volume: 295.625
Hydrophobic surface: 506.905	Hydrophilic surface: 38.011

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.