MMsINC Database Search


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MMsINC code: MMs02625064

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂

SMILES:

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

InChI:

InChI=1/C17H16ClN3O2/c1-20-14-8-7-12(18)9-13(14)16(11-5-3-2-4-6-11)21(17(19)23)10-15(20)22/h2-9,16H,10H2,1H3,(H2,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2679 kcal/mol

Physical Properties
Molecular Weight: 329.787 g/mol	logS: -4.11936	SlogP: 2.882	Reactive groups: 0

Topological Properties
Globularity: 0.370745	Sterimol/B1: 2.44604	Sterimol/B2: 3.08564	Sterimol/B3: 5.75958
Sterimol/B4: 8.01545	Sterimol/L: 12.7092

Surface and Volume Properties
Accessible surface: 497.972	Positive charged surface: 273.803	Negative charged surface: 224.169	Volume: 295
Hydrophobic surface: 372.134	Hydrophilic surface: 125.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.