MMsINC Database Search


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MMsINC code: MMs00688911

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccc(NC(=O)NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1

InChI:

InChI=1/C18H17ClN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/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)=124.905 kcal/mol

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

Topological Properties
Globularity: 0.060043	Sterimol/B1: 2.13931	Sterimol/B2: 3.46164	Sterimol/B3: 4.12015
Sterimol/B4: 9.12924	Sterimol/L: 17.6143

Surface and Volume Properties
Accessible surface: 608.995	Positive charged surface: 330.805	Negative charged surface: 278.189	Volume: 326.875
Hydrophobic surface: 522.679	Hydrophilic surface: 86.316

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.