MMsINC Database Search


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MMsINC code: MMs01073912

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)N\N=C(/C)\c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C17H14ClN3O/c1-11(13-4-7-16-14(10-13)8-9-19-16)20-21-17(22)12-2-5-15(18)6-3-12/h2-10,19H,1H3,(H,21,22)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0458 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -4.8685	SlogP: 3.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0403802	Sterimol/B1: 2.35454	Sterimol/B2: 3.06079	Sterimol/B3: 3.24645
Sterimol/B4: 8.74349	Sterimol/L: 14.7725

Surface and Volume Properties
Accessible surface: 545.98	Positive charged surface: 258.394	Negative charged surface: 282.301	Volume: 290.25
Hydrophobic surface: 433.35	Hydrophilic surface: 112.63

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.