MMsINC Database Search


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MMsINC code: MMs02648886

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₂

SMILES:

Clc1cc2nc([nH]c2cc1)NNCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H17ClN4O2/c1-22-14-6-3-10(7-15(14)23-2)9-18-21-16-19-12-5-4-11(17)8-13(12)20-16/h3-8,18H,9H2,1-2H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8551 kcal/mol

Physical Properties
Molecular Weight: 332.791 g/mol	logS: -4.32145	SlogP: 3.6166	Reactive groups: 0

Topological Properties
Globularity: 0.10116	Sterimol/B1: 2.25809	Sterimol/B2: 4.53505	Sterimol/B3: 4.60423
Sterimol/B4: 7.03738	Sterimol/L: 18.008

Surface and Volume Properties
Accessible surface: 608.182	Positive charged surface: 398.148	Negative charged surface: 210.034	Volume: 302.625
Hydrophobic surface: 489.771	Hydrophilic surface: 118.411

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.