MMsINC Database Search


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MMsINC code: MMs00732922

Type: Neutral
Formula: C₁₇H₁₇ClN₄O

SMILES:

Clc1cccc(Nc2nc(NCCO)c3c(n2)cccc3)c1C

InChI:

InChI=1/C17H17ClN4O/c1-11-13(18)6-4-8-14(11)20-17-21-15-7-3-2-5-12(15)16(22-17)19-9-10-23/h2-8,23H,9-10H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4657 kcal/mol

Physical Properties
Molecular Weight: 328.803 g/mol	logS: -5.15642	SlogP: 3.73942	Reactive groups: 0

Topological Properties
Globularity: 0.0416268	Sterimol/B1: 2.25696	Sterimol/B2: 2.45815	Sterimol/B3: 4.12462
Sterimol/B4: 9.15977	Sterimol/L: 16.2366

Surface and Volume Properties
Accessible surface: 575.329	Positive charged surface: 345.561	Negative charged surface: 224.487	Volume: 304.875
Hydrophobic surface: 464.087	Hydrophilic surface: 111.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.