MMsINC Database Search


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MMsINC code: MMs02610557

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1ncccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5847 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.43101	SlogP: 5.1325	Reactive groups: 0

Topological Properties
Globularity: 0.0386064	Sterimol/B1: 3.61098	Sterimol/B2: 3.61604	Sterimol/B3: 3.62117
Sterimol/B4: 10.956	Sterimol/L: 17.6023

Surface and Volume Properties
Accessible surface: 651.345	Positive charged surface: 378.192	Negative charged surface: 267.617	Volume: 354.375
Hydrophobic surface: 564.9	Hydrophilic surface: 86.445

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.