MMsINC Database Search


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MMsINC code: MMs00427481

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CNC(=O)CCC

InChI:

InChI=1/C13H14ClN3O2/c1-2-3-11(18)15-8-12-16-13(17-19-12)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0567 kcal/mol

Physical Properties
Molecular Weight: 279.727 g/mol	logS: -4.7885	SlogP: 3.0727	Reactive groups: 0

Topological Properties
Globularity: 0.0422703	Sterimol/B1: 2.49456	Sterimol/B2: 2.81856	Sterimol/B3: 4.19017
Sterimol/B4: 5.0901	Sterimol/L: 18.7248

Surface and Volume Properties
Accessible surface: 530.104	Positive charged surface: 289.398	Negative charged surface: 240.706	Volume: 253
Hydrophobic surface: 402.782	Hydrophilic surface: 127.322

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: no related molecules available.