MMsINC Database Search


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MMsINC code: MMs02696893

Type: Neutral
Formula: C₁₇H₁₈ClN₃

SMILES:

Clc1cc(Nc2nc3c(n2C(C)C)cccc3)c(cc1)C

InChI:

InChI=1/C17H18ClN3/c1-11(2)21-16-7-5-4-6-14(16)19-17(21)20-15-10-13(18)9-8-12(15)3/h4-11H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7396 kcal/mol

Physical Properties
Molecular Weight: 299.805 g/mol	logS: -5.46983	SlogP: 5.41812	Reactive groups: 0

Topological Properties
Globularity: 0.0591369	Sterimol/B1: 3.24708	Sterimol/B2: 3.78162	Sterimol/B3: 3.99434
Sterimol/B4: 7.95467	Sterimol/L: 14.2023

Surface and Volume Properties
Accessible surface: 526.378	Positive charged surface: 272.092	Negative charged surface: 254.286	Volume: 290.125
Hydrophobic surface: 468.978	Hydrophilic surface: 57.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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.