MMsINC Database Search


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MMsINC code: MMs00191332

Type: Neutral
Formula: C₂₁H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C(C(C#N)C#N)C1C(=NN(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C21H17ClN4O/c1-14-19(21(27)26(25-14)13-15-5-3-2-4-6-15)20(17(11-23)12-24)16-7-9-18(22)10-8-16/h2-10,17,19-20H,13H2,1H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6381 kcal/mol

Physical Properties
Molecular Weight: 376.847 g/mol	logS: -4.82518	SlogP: 4.38787	Reactive groups: 0

Topological Properties
Globularity: 0.397471	Sterimol/B1: 2.70163	Sterimol/B2: 3.04943	Sterimol/B3: 6.42669
Sterimol/B4: 7.51555	Sterimol/L: 13.3786

Surface and Volume Properties
Accessible surface: 545.661	Positive charged surface: 277.669	Negative charged surface: 267.992	Volume: 352.375
Hydrophobic surface: 372.206	Hydrophilic surface: 173.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.