MMsINC Database Search


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MMsINC code: MMs01182428

Type: Neutral
Formula: C₁₇H₁₇ClN₄

SMILES:

Clc1ccccc1Cn1ccnc1CNCc1cccnc1

InChI:

InChI=1/C17H17ClN4/c18-16-6-2-1-5-15(16)13-22-9-8-21-17(22)12-20-11-14-4-3-7-19-10-14/h1-10,20H,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8842 kcal/mol

Physical Properties
Molecular Weight: 312.804 g/mol	logS: -2.46738	SlogP: 4.0688	Reactive groups: 0

Topological Properties
Globularity: 0.0922924	Sterimol/B1: 2.3549	Sterimol/B2: 3.10764	Sterimol/B3: 4.39859
Sterimol/B4: 8.41551	Sterimol/L: 16.0895

Surface and Volume Properties
Accessible surface: 548.662	Positive charged surface: 343.99	Negative charged surface: 204.672	Volume: 301.125
Hydrophobic surface: 470.805	Hydrophilic surface: 77.857

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

MMs01182429
COMGENEX-ZINC06687872