MMsINC Database Search


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MMsINC code: MMs02845453

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1cc2c(NC(=O)C(N=C2c2ccccc2)N(C)C)cc1

InChI:

InChI=1/C17H16ClN3O/c1-21(2)16-17(22)19-14-9-8-12(18)10-13(14)15(20-16)11-6-4-3-5-7-11/h3-10,16H,1-2H3,(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.737 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -4.4163	SlogP: 3.0172	Reactive groups: 0

Topological Properties
Globularity: 0.203048	Sterimol/B1: 2.54486	Sterimol/B2: 2.81233	Sterimol/B3: 6.24498
Sterimol/B4: 7.77261	Sterimol/L: 12.9119

Surface and Volume Properties
Accessible surface: 519.723	Positive charged surface: 302.674	Negative charged surface: 217.048	Volume: 291.25
Hydrophobic surface: 449.492	Hydrophilic surface: 70.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.