MMsINC Database Search


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MMsINC code: MMs02372203

Type: Neutral
Formula: C₁₄H₁₄ClN₃

SMILES:

Clc1nc2c(c3n(cnc13)CC(C)C)cccc2

InChI:

InChI=1/C14H14ClN3/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0589 kcal/mol

Physical Properties
Molecular Weight: 259.74 g/mol	logS: -4.06343	SlogP: 4.1603	Reactive groups: 0

Topological Properties
Globularity: 0.0847464	Sterimol/B1: 2.41638	Sterimol/B2: 4.0977	Sterimol/B3: 5.38727
Sterimol/B4: 5.69953	Sterimol/L: 11.6504

Surface and Volume Properties
Accessible surface: 454.775	Positive charged surface: 247.017	Negative charged surface: 203.293	Volume: 242.875
Hydrophobic surface: 364.933	Hydrophilic surface: 89.842

Pharmacophoric Properties
Hydrogen bond donors: 0	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.