MMsINC Database Search


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MMsINC code: MMs01259121

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(nc(c2c(c1)C(OCC)=O)C)CCC#N

InChI:

InChI=1/C19H17ClN4O2/c1-3-26-19(25)15-11-16(13-5-7-14(20)8-6-13)22-18-17(15)12(2)23-24(18)10-4-9-21/h5-8,11H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9161 kcal/mol

Physical Properties
Molecular Weight: 368.824 g/mol	logS: -5.95162	SlogP: 4.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0524898	Sterimol/B1: 2.5209	Sterimol/B2: 4.10301	Sterimol/B3: 7.03649
Sterimol/B4: 7.63626	Sterimol/L: 16.3106

Surface and Volume Properties
Accessible surface: 640.15	Positive charged surface: 356.486	Negative charged surface: 272.908	Volume: 339.125
Hydrophobic surface: 490.159	Hydrophilic surface: 149.991

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

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Ions/Tautomers related molecules: no related molecules available.