MMsINC Database Search


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MMsINC code: MMs00782078

Type: Neutral
Formula: C₁₃H₁₇Cl₂N₃O

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)CC)ccc1Cl

InChI:

InChI=1/C13H17Cl2N3O/c1-2-17-5-7-18(8-6-17)13(19)16-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4524 kcal/mol

Physical Properties
Molecular Weight: 302.205 g/mol	logS: -3.16472	SlogP: 3.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0549741	Sterimol/B1: 2.85026	Sterimol/B2: 2.94774	Sterimol/B3: 4.19334
Sterimol/B4: 5.54333	Sterimol/L: 16.9548

Surface and Volume Properties
Accessible surface: 523.467	Positive charged surface: 310.862	Negative charged surface: 212.605	Volume: 269.125
Hydrophobic surface: 464.893	Hydrophilic surface: 58.574

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

MMs00782079
CHEMBRIDGE-ZINC04741250