MMsINC Database Search


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MMsINC code: MMs03031266

Type: Neutral
Formula: C₁₅H₁₉ClN₄

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)CCCCC

InChI:

InChI=1/C15H19ClN4/c1-2-3-4-5-12-13(14(17)20-15(18)19-12)10-6-8-11(16)9-7-10/h6-9H,2-5H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9604 kcal/mol

Physical Properties
Molecular Weight: 290.798 g/mol	logS: -5.86399	SlogP: 3.69407	Reactive groups: 0

Topological Properties
Globularity: 0.136646	Sterimol/B1: 3.20559	Sterimol/B2: 4.08229	Sterimol/B3: 5.22272
Sterimol/B4: 8.21852	Sterimol/L: 13.4768

Surface and Volume Properties
Accessible surface: 540.787	Positive charged surface: 351.626	Negative charged surface: 188.342	Volume: 282.5
Hydrophobic surface: 352.842	Hydrophilic surface: 187.945

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.