MMsINC Database Search


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MMsINC code: MMs01205638

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1cc2nc(nc(NC(C)C)c2cc1)Cc1ccccc1

InChI:

InChI=1/C18H18ClN3/c1-12(2)20-18-15-9-8-14(19)11-16(15)21-17(22-18)10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1757 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -5.2656	SlogP: 4.69427	Reactive groups: 0

Topological Properties
Globularity: 0.145605	Sterimol/B1: 2.49066	Sterimol/B2: 2.55604	Sterimol/B3: 5.03661
Sterimol/B4: 10.9932	Sterimol/L: 12.5861

Surface and Volume Properties
Accessible surface: 575.114	Positive charged surface: 318.84	Negative charged surface: 250.643	Volume: 303
Hydrophobic surface: 501.625	Hydrophilic surface: 73.489

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.