MMsINC Database Search


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MMsINC code: MMs00580102

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(O\N=C(/N)\c1n(C)c(cc1)C)=O

InChI:

InChI=1/C15H16ClN3O2/c1-10-3-8-13(19(10)2)15(17)18-21-14(20)9-11-4-6-12(16)7-5-11/h3-8H,9H2,1-2H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5106 kcal/mol

Physical Properties
Molecular Weight: 305.765 g/mol	logS: -3.52753	SlogP: 2.75229	Reactive groups: 0

Topological Properties
Globularity: 0.0429926	Sterimol/B1: 2.72826	Sterimol/B2: 3.56874	Sterimol/B3: 3.69011
Sterimol/B4: 6.58809	Sterimol/L: 17.8928

Surface and Volume Properties
Accessible surface: 554.477	Positive charged surface: 311.914	Negative charged surface: 242.563	Volume: 281.625
Hydrophobic surface: 436.3	Hydrophilic surface: 118.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.