MMsINC Database Search


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MMsINC code: MMs01858067

Type: Neutral
Formula: C₁₃H₁₁ClN₄

SMILES:

Clc1cc2c3ncnc(NCC=C)c3[nH]c2cc1

InChI:

InChI=1/C13H11ClN4/c1-2-5-15-13-12-11(16-7-17-13)9-6-8(14)3-4-10(9)18-12/h2-4,6-7,18H,1,5H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7617 kcal/mol

Physical Properties
Molecular Weight: 258.712 g/mol	logS: -3.73136	SlogP: 3.3624	Reactive groups: 0

Topological Properties
Globularity: 0.0155025	Sterimol/B1: 2.2651	Sterimol/B2: 3.17694	Sterimol/B3: 3.37221
Sterimol/B4: 6.4296	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 481.158	Positive charged surface: 262.496	Negative charged surface: 213.991	Volume: 236.125
Hydrophobic surface: 320.866	Hydrophilic surface: 160.292

Pharmacophoric Properties
Hydrogen bond donors: 2	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.