MMsINC Database Search


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MMsINC code: MMs00709723

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccccc1NC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C18H17ClN4O2/c1-12-16(21-18(25)20-15-11-7-6-10-14(15)19)17(24)23(22(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.139 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -4.61891	SlogP: 3.5866	Reactive groups: 0

Topological Properties
Globularity: 0.060182	Sterimol/B1: 2.15672	Sterimol/B2: 3.30643	Sterimol/B3: 5.13594
Sterimol/B4: 9.09503	Sterimol/L: 16.7502

Surface and Volume Properties
Accessible surface: 598.977	Positive charged surface: 328.185	Negative charged surface: 270.792	Volume: 323.75
Hydrophobic surface: 523.767	Hydrophilic surface: 75.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.