MMsINC Database Search


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MMsINC code: MMs02697019

Type: Neutral
Formula: C₁₇H₁₇Cl₂N₃

SMILES:

Clc1cc(Nc2nc3c(n2C(CC)C)cccc3)cc(Cl)c1

InChI:

InChI=1/C17H17Cl2N3/c1-3-11(2)22-16-7-5-4-6-15(16)21-17(22)20-14-9-12(18)8-13(19)10-14/h4-11H,3H2,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4187 kcal/mol

Physical Properties
Molecular Weight: 334.25 g/mol	logS: -6.24542	SlogP: 6.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0860016	Sterimol/B1: 2.15224	Sterimol/B2: 2.62623	Sterimol/B3: 4.57057
Sterimol/B4: 9.92515	Sterimol/L: 14.3104

Surface and Volume Properties
Accessible surface: 568.101	Positive charged surface: 261.824	Negative charged surface: 306.277	Volume: 308.75
Hydrophobic surface: 507.833	Hydrophilic surface: 60.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.