MMsINC Database Search


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MMsINC code: MMs02900439

Type: Neutral
Formula: C₁₉H₁₅ClN₆O

SMILES:

Clc1ccc(cc1)-c1nc(ncc1-c1nnnn1-c1ccc(OC)cc1)C

InChI:

InChI=1/C19H15ClN6O/c1-12-21-11-17(18(22-12)13-3-5-14(20)6-4-13)19-23-24-25-26(19)15-7-9-16(27-2)10-8-15/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.421 kcal/mol

Physical Properties
Molecular Weight: 378.823 g/mol	logS: -5.81399	SlogP: 3.75672	Reactive groups: 0

Topological Properties
Globularity: 0.143254	Sterimol/B1: 2.01525	Sterimol/B2: 3.29461	Sterimol/B3: 4.47005
Sterimol/B4: 9.61076	Sterimol/L: 16.0874

Surface and Volume Properties
Accessible surface: 606.291	Positive charged surface: 314.837	Negative charged surface: 260.169	Volume: 339.5
Hydrophobic surface: 528.822	Hydrophilic surface: 77.469

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.