MMsINC Database Search


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MMsINC code: MMs03771550

Type: Neutral
Formula: C₁₅H₁₅ClN₄

SMILES:

Clc1ccc(cc1)Cn1c2nc(C)c(N)cc2nc1C

InChI:

InChI=1/C15H15ClN4/c1-9-13(17)7-14-15(18-9)20(10(2)19-14)8-11-3-5-12(16)6-4-11/h3-7H,8,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6775 kcal/mol

Physical Properties
Molecular Weight: 286.766 g/mol	logS: -4.20626	SlogP: 3.59844	Reactive groups: 0

Topological Properties
Globularity: 0.105565	Sterimol/B1: 3.01235	Sterimol/B2: 3.32554	Sterimol/B3: 4.75197
Sterimol/B4: 7.57259	Sterimol/L: 13.4736

Surface and Volume Properties
Accessible surface: 503.26	Positive charged surface: 288.984	Negative charged surface: 214.275	Volume: 271.375
Hydrophobic surface: 412.214	Hydrophilic surface: 91.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.