MMsINC Database Search


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MMsINC code: MMs00384080

Type: Neutral
Formula: C₁₇H₁₇ClN₄O₃

SMILES:

Clc1cc2nc([nH]c2cc1)N\N=C\c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H17ClN4O3/c1-23-14-6-10(7-15(24-2)16(14)25-3)9-19-22-17-20-12-5-4-11(18)8-13(12)21-17/h4-9H,1-3H3,(H2,20,21,22)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4061 kcal/mol

Physical Properties
Molecular Weight: 360.801 g/mol	logS: -4.91378	SlogP: 3.6881	Reactive groups: 0

Topological Properties
Globularity: 0.0109785	Sterimol/B1: 1.969	Sterimol/B2: 2.56233	Sterimol/B3: 3.03787
Sterimol/B4: 8.50996	Sterimol/L: 18.0541

Surface and Volume Properties
Accessible surface: 638.148	Positive charged surface: 446.704	Negative charged surface: 191.444	Volume: 324.125
Hydrophobic surface: 511.11	Hydrophilic surface: 127.038

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.