MMsINC Database Search


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MMsINC code: MMs00612360

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1ccccc1CNC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C16H12ClN3O/c17-13-4-2-1-3-12(13)10-20-16(21)11-5-6-14-15(9-11)19-8-7-18-14/h1-9H,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2347 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -3.3324	SlogP: 3.4796	Reactive groups: 0

Topological Properties
Globularity: 0.0493576	Sterimol/B1: 2.42021	Sterimol/B2: 3.69759	Sterimol/B3: 4.74372
Sterimol/B4: 5.93858	Sterimol/L: 16.5161

Surface and Volume Properties
Accessible surface: 523.473	Positive charged surface: 291.718	Negative charged surface: 231.755	Volume: 270
Hydrophobic surface: 436.238	Hydrophilic surface: 87.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.