MMsINC Database Search


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MMsINC code: MMs02237972

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1cc2c-3c(n(c2cc1)C)CCc1c-3ncnc1

InChI:

InChI=1/C15H12ClN3/c1-19-12-5-3-10(16)6-11(12)14-13(19)4-2-9-7-17-8-18-15(9)14/h3,5-8H,2,4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6949 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -3.97294	SlogP: 3.74644	Reactive groups: 0

Topological Properties
Globularity: 0.0301604	Sterimol/B1: 2.13352	Sterimol/B2: 2.67089	Sterimol/B3: 3.16176
Sterimol/B4: 8.75374	Sterimol/L: 12.6412

Surface and Volume Properties
Accessible surface: 463.106	Positive charged surface: 294.444	Negative charged surface: 163.101	Volume: 247.375
Hydrophobic surface: 396.156	Hydrophilic surface: 66.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.