MMsINC Database Search


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MMsINC code: MMs01177488

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CNC2CC2)c1C

InChI:

InChI=1/C15H18ClN3O2/c1-10-12(16)3-2-4-13(10)19-9-18(8-15(19)21)14(20)7-17-11-5-6-11/h2-4,11,17H,5-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1694 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -2.61598	SlogP: 1.53312	Reactive groups: 0

Topological Properties
Globularity: 0.0532718	Sterimol/B1: 2.21888	Sterimol/B2: 3.49239	Sterimol/B3: 4.40029
Sterimol/B4: 6.30785	Sterimol/L: 17.2048

Surface and Volume Properties
Accessible surface: 556.483	Positive charged surface: 321.276	Negative charged surface: 235.207	Volume: 288.375
Hydrophobic surface: 412.353	Hydrophilic surface: 144.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01177489
COMGENEX-ZINC06670486