MMsINC Database Search


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MMsINC code: MMs02101356

Type: Neutral
Formula: C₁₇H₁₂ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc(NC)c1C#N)-c1cccnc1

InChI:

InChI=1/C17H12ClN5/c1-20-17-14(9-19)15(11-4-6-13(18)7-5-11)22-16(23-17)12-3-2-8-21-10-12/h2-8,10H,1H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9494 kcal/mol

Physical Properties
Molecular Weight: 321.771 g/mol	logS: -5.30338	SlogP: 3.77238	Reactive groups: 0

Topological Properties
Globularity: 0.0229241	Sterimol/B1: 2.54233	Sterimol/B2: 2.57261	Sterimol/B3: 2.93373
Sterimol/B4: 9.05399	Sterimol/L: 15.9033

Surface and Volume Properties
Accessible surface: 552.184	Positive charged surface: 316.902	Negative charged surface: 225.424	Volume: 294.375
Hydrophobic surface: 437.332	Hydrophilic surface: 114.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.