MMsINC Database Search


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MMsINC code: MMs00703234

Type: Neutral
Formula: C₁₈H₁₄ClN₃O

SMILES:

Clc1cc2c3c([nH]c2cc1)C1(NCC3)c2c(NC1=O)cccc2

InChI:

InChI=1/C18H14ClN3O/c19-10-5-6-14-12(9-10)11-7-8-20-18(16(11)21-14)13-3-1-2-4-15(13)22-17(18)23/h1-6,9,20-21H,7-8H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5432 kcal/mol

Physical Properties
Molecular Weight: 323.783 g/mol	logS: -4.60519	SlogP: 3.47417	Reactive groups: 0

Topological Properties
Globularity: 0.152179	Sterimol/B1: 2.42668	Sterimol/B2: 3.22535	Sterimol/B3: 5.81677
Sterimol/B4: 6.97432	Sterimol/L: 14.9979

Surface and Volume Properties
Accessible surface: 521.43	Positive charged surface: 282.377	Negative charged surface: 233.671	Volume: 289.625
Hydrophobic surface: 424.339	Hydrophilic surface: 97.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.