MMsINC Database Search


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MMsINC code: MMs03350393

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

ClC=1C=Cc2n(C=1)c(C(=O)N\N=C/c1ccccc1OCC)c(n2)C

InChI:

InChI=1/C18H17ClN4O2/c1-3-25-15-7-5-4-6-13(15)10-20-22-18(24)17-12(2)21-16-9-8-14(19)11-23(16)17/h4-11H,3H2,1-2H3,(H,22,24)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.125 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -4.44372	SlogP: 3.52702	Reactive groups: 0

Topological Properties
Globularity: 0.0838864	Sterimol/B1: 2.4291	Sterimol/B2: 3.93658	Sterimol/B3: 5.67602
Sterimol/B4: 6.52237	Sterimol/L: 16.0773

Surface and Volume Properties
Accessible surface: 585.26	Positive charged surface: 338.004	Negative charged surface: 247.256	Volume: 325.25
Hydrophobic surface: 465.826	Hydrophilic surface: 119.434

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.