MMsINC Database Search


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MMsINC code: MMs01206097

Type: Neutral
Formula: C₁₆H₁₆ClN₃O

SMILES:

Clc1cc2nc(nc(NCC(C)C)c2cc1)-c1occc1

InChI:

InChI=1/C16H16ClN3O/c1-10(2)9-18-15-12-6-5-11(17)8-13(12)19-16(20-15)14-4-3-7-21-14/h3-8,10H,9H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5056 kcal/mol

Physical Properties
Molecular Weight: 301.777 g/mol	logS: -5.96029	SlogP: 4.6111	Reactive groups: 0

Topological Properties
Globularity: 0.0334082	Sterimol/B1: 2.34535	Sterimol/B2: 3.82542	Sterimol/B3: 6.71059
Sterimol/B4: 7.52473	Sterimol/L: 13.6857

Surface and Volume Properties
Accessible surface: 552.898	Positive charged surface: 294.933	Negative charged surface: 252.55	Volume: 283.375
Hydrophobic surface: 459.458	Hydrophilic surface: 93.44

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.