MMsINC Database Search


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MMsINC code: MMs03241798

Type: Neutral
Formula: C₁₇H₁₁ClN₄

SMILES:

Clc1ccccc1-c1cc(nc(N)c1C#N)-c1cccnc1

InChI:

InChI=1/C17H11ClN4/c18-15-6-2-1-5-12(15)13-8-16(11-4-3-7-21-10-11)22-17(20)14(13)9-19/h1-8,10H,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5026 kcal/mol

Physical Properties
Molecular Weight: 306.756 g/mol	logS: -4.80752	SlogP: 3.91788	Reactive groups: 0

Topological Properties
Globularity: 0.0567342	Sterimol/B1: 2.35576	Sterimol/B2: 2.51125	Sterimol/B3: 5.37316
Sterimol/B4: 7.54969	Sterimol/L: 14.7045

Surface and Volume Properties
Accessible surface: 520.456	Positive charged surface: 282.591	Negative charged surface: 231.36	Volume: 282.25
Hydrophobic surface: 371.513	Hydrophilic surface: 148.943

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.