MMsINC Database Search


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MMsINC code: MMs02748298

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ccc(Nc2c3c(nc(c2)C)c(cc(C)c3N)C)cc1

InChI:

InChI=1/C18H18ClN3/c1-10-8-11(2)18-16(17(10)20)15(9-12(3)21-18)22-14-6-4-13(19)5-7-14/h4-9H,20H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.119 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.68324	SlogP: 5.13926	Reactive groups: 0

Topological Properties
Globularity: 0.156047	Sterimol/B1: 2.15836	Sterimol/B2: 3.2582	Sterimol/B3: 4.88241
Sterimol/B4: 9.82217	Sterimol/L: 14.2498

Surface and Volume Properties
Accessible surface: 546.067	Positive charged surface: 315.243	Negative charged surface: 228.206	Volume: 300.5
Hydrophobic surface: 500.823	Hydrophilic surface: 45.244

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.