MMsINC Database Search


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MMsINC code: MMs00181557

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1cc(NC(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)ccc1

InChI:

InChI=1/C18H17ClN4O2/c1-12-16(21-18(25)20-14-8-6-7-13(19)11-14)17(24)23(22(12)2)15-9-4-3-5-10-15/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)=123.436 kcal/mol

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

Topological Properties
Globularity: 0.0880638	Sterimol/B1: 2.16013	Sterimol/B2: 3.74867	Sterimol/B3: 4.1695
Sterimol/B4: 8.18251	Sterimol/L: 17.7254

Surface and Volume Properties
Accessible surface: 608.401	Positive charged surface: 329.782	Negative charged surface: 278.619	Volume: 324.875
Hydrophobic surface: 523.881	Hydrophilic surface: 84.52

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.