MMsINC Database Search


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MMsINC code: MMs02929015

Type: Neutral
Formula: C₁₅H₁₇ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cnn(C)c1C(=O)NCCC

InChI:

InChI=1/C15H17ClN4O2/c1-3-8-17-15(22)13-12(9-18-20(13)2)19-14(21)10-6-4-5-7-11(10)16/h4-7,9H,3,8H2,1-2H3,(H,17,22)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5127 kcal/mol

Physical Properties
Molecular Weight: 320.78 g/mol	logS: -3.24724	SlogP: 2.8248	Reactive groups: 0

Topological Properties
Globularity: 0.0373429	Sterimol/B1: 2.23059	Sterimol/B2: 2.67241	Sterimol/B3: 4.0265
Sterimol/B4: 8.95858	Sterimol/L: 15.5017

Surface and Volume Properties
Accessible surface: 578.069	Positive charged surface: 361.273	Negative charged surface: 216.797	Volume: 293.125
Hydrophobic surface: 469.187	Hydrophilic surface: 108.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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.