MMsINC Database Search


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MMsINC code: MMs01008903

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccccc1NC1N(C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C19H14ClN3O/c20-15-9-3-4-10-16(15)22-18-13-7-1-2-8-14(13)19(24)23(18)17-11-5-6-12-21-17/h1-12,18,22H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2871 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.63022	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.113469	Sterimol/B1: 3.40115	Sterimol/B2: 3.46548	Sterimol/B3: 5.39132
Sterimol/B4: 8.13049	Sterimol/L: 13.4002

Surface and Volume Properties
Accessible surface: 547.207	Positive charged surface: 284.555	Negative charged surface: 262.652	Volume: 305.875
Hydrophobic surface: 488.31	Hydrophilic surface: 58.897

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.