MMsINC Database Search


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MMsINC code: MMs01207178

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1cc2nc(nc(NCc3ccccc3)c2cc1)-c1occc1

InChI:

InChI=1/C19H14ClN3O/c20-14-8-9-15-16(11-14)22-19(17-7-4-10-24-17)23-18(15)21-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5516 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -6.99744	SlogP: 5.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0514622	Sterimol/B1: 3.61721	Sterimol/B2: 3.61773	Sterimol/B3: 5.79339
Sterimol/B4: 8.41644	Sterimol/L: 15.914

Surface and Volume Properties
Accessible surface: 597.227	Positive charged surface: 288.76	Negative charged surface: 303.342	Volume: 311.75
Hydrophobic surface: 542.422	Hydrophilic surface: 54.805

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.