MMsINC Database Search


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MMsINC code: MMs01839911

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccncc1)=CC(=N2)C(C)(C)C

InChI:

InChI=1/C21H20ClN5/c1-21(2,3)18-12-19(25-16-8-10-23-11-9-16)27-20(26-18)17(13-24-27)14-4-6-15(22)7-5-14/h4-13H,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.639 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -5.364	SlogP: 5.6412	Reactive groups: 0

Topological Properties
Globularity: 0.125293	Sterimol/B1: 3.36378	Sterimol/B2: 3.83941	Sterimol/B3: 3.85595
Sterimol/B4: 8.42673	Sterimol/L: 17.3077

Surface and Volume Properties
Accessible surface: 636.891	Positive charged surface: 395.591	Negative charged surface: 241.299	Volume: 362.125
Hydrophobic surface: 540.058	Hydrophilic surface: 96.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.