MMsINC Database Search


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MMsINC code: MMs02610771

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ccncc1)-c1cccnc1

InChI:

InChI=1/C21H16ClN5/c22-18-5-3-15(4-6-18)13-25-20-12-19(16-7-10-23-11-8-16)26-21(27-20)17-2-1-9-24-14-17/h1-12,14H,13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.735 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.46221	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0401105	Sterimol/B1: 2.49783	Sterimol/B2: 3.61685	Sterimol/B3: 3.62042
Sterimol/B4: 11.9596	Sterimol/L: 17.0986

Surface and Volume Properties
Accessible surface: 653.933	Positive charged surface: 384.681	Negative charged surface: 258.18	Volume: 348.75
Hydrophobic surface: 562.454	Hydrophilic surface: 91.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.