MMsINC Database Search


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MMsINC code: MMs01675871

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1ccccc1CNC(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C15H12ClN3O/c16-12-4-2-1-3-11(12)8-17-15(20)10-5-6-13-14(7-10)19-9-18-13/h1-7,9H,8H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0374 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.4529	SlogP: 3.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0555712	Sterimol/B1: 2.42067	Sterimol/B2: 3.56938	Sterimol/B3: 4.82544
Sterimol/B4: 5.9405	Sterimol/L: 16.348

Surface and Volume Properties
Accessible surface: 507.744	Positive charged surface: 275.624	Negative charged surface: 232.119	Volume: 258.625
Hydrophobic surface: 408.735	Hydrophilic surface: 99.009

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.