MMsINC Database Search


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MMsINC code: MMs00709168

Type: Neutral
Formula: C₁₇H₁₈ClN₅O₂

SMILES:

Clc1ccccc1CNc1nc2N(C)C(=O)NC(=O)c2n1CC(C)=C

InChI:

InChI=1/C17H18ClN5O2/c1-10(2)9-23-13-14(22(3)17(25)21-15(13)24)20-16(23)19-8-11-6-4-5-7-12(11)18/h4-7H,1,8-9H2,2-3H3,(H,19,20)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.57914 kcal/mol

Physical Properties
Molecular Weight: 359.817 g/mol	logS: -4.20789	SlogP: 3.5571	Reactive groups: 0

Topological Properties
Globularity: 0.0923028	Sterimol/B1: 2.44609	Sterimol/B2: 2.96999	Sterimol/B3: 5.36232
Sterimol/B4: 8.96565	Sterimol/L: 15.9025

Surface and Volume Properties
Accessible surface: 587.802	Positive charged surface: 355.394	Negative charged surface: 232.407	Volume: 325.375
Hydrophobic surface: 412.119	Hydrophilic surface: 175.683

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.