MMsINC Database Search


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MMsINC code: MMs02701097

Type: Neutral
Formula: C₁₈H₁₂ClN₅

SMILES:

Clc1cc2c3ncnc(NCc4ccc(cc4)C#N)c3[nH]c2cc1

InChI:

InChI=1/C18H12ClN5/c19-13-5-6-15-14(7-13)16-17(24-15)18(23-10-22-16)21-9-12-3-1-11(8-20)2-4-12/h1-7,10,24H,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4082 kcal/mol

Physical Properties
Molecular Weight: 333.782 g/mol	logS: -5.35396	SlogP: 4.51468	Reactive groups: 0

Topological Properties
Globularity: 0.041873	Sterimol/B1: 2.42934	Sterimol/B2: 4.83061	Sterimol/B3: 4.88626
Sterimol/B4: 5.58201	Sterimol/L: 19.2359

Surface and Volume Properties
Accessible surface: 582.143	Positive charged surface: 301.432	Negative charged surface: 275.176	Volume: 303.875
Hydrophobic surface: 401.882	Hydrophilic surface: 180.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.