MMsINC Database Search


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MMsINC code: MMs01835171

Type: Neutral
Formula: C₁₄H₁₅ClN₄

SMILES:

Clc1cc2c3ncnc(NCCCC)c3[nH]c2cc1

InChI:

InChI=1/C14H15ClN4/c1-2-3-6-16-14-13-12(17-8-18-14)10-7-9(15)4-5-11(10)19-13/h4-5,7-8,19H,2-3,6H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6371 kcal/mol

Physical Properties
Molecular Weight: 274.755 g/mol	logS: -4.27933	SlogP: 3.9765	Reactive groups: 0

Topological Properties
Globularity: 0.011177	Sterimol/B1: 2.37482	Sterimol/B2: 2.37634	Sterimol/B3: 3.45042
Sterimol/B4: 6.57226	Sterimol/L: 18.0455

Surface and Volume Properties
Accessible surface: 521.493	Positive charged surface: 320.063	Negative charged surface: 195.83	Volume: 259.625
Hydrophobic surface: 392.359	Hydrophilic surface: 129.134

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.