MMsINC Database Search


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MMsINC code: MMs03054226

Type: Neutral
Formula: C₁₅H₁₇ClN₄

SMILES:

Clc1ccccc1Cc1nc(nc2NCCCCc12)N

InChI:

InChI=1/C15H17ClN4/c16-12-7-2-1-5-10(12)9-13-11-6-3-4-8-18-14(11)20-15(17)19-13/h1-2,5,7H,3-4,6,8-9H2,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5538 kcal/mol

Physical Properties
Molecular Weight: 288.782 g/mol	logS: -3.99563	SlogP: 3.05114	Reactive groups: 0

Topological Properties
Globularity: 0.122518	Sterimol/B1: 2.49792	Sterimol/B2: 2.50112	Sterimol/B3: 4.45936
Sterimol/B4: 8.34251	Sterimol/L: 13.0511

Surface and Volume Properties
Accessible surface: 490.597	Positive charged surface: 327.436	Negative charged surface: 163.161	Volume: 270.625
Hydrophobic surface: 355.18	Hydrophilic surface: 135.417

Pharmacophoric Properties
Hydrogen bond donors: 2	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.