MMsINC Database Search


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MMsINC code: MMs03469972

Type: Neutral
Formula: C₁₃H₁₃ClN₄

SMILES:

Clc1cc2-c3c(nc(nc3N)N)CCCc2cc1

InChI:

InChI=1/C13H13ClN4/c14-8-5-4-7-2-1-3-10-11(9(7)6-8)12(15)18-13(16)17-10/h4-6H,1-3H2,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6885 kcal/mol

Physical Properties
Molecular Weight: 260.728 g/mol	logS: -4.69021	SlogP: 2.45004	Reactive groups: 0

Topological Properties
Globularity: 0.115776	Sterimol/B1: 3.25487	Sterimol/B2: 3.3342	Sterimol/B3: 4.45643
Sterimol/B4: 5.2179	Sterimol/L: 12.8025

Surface and Volume Properties
Accessible surface: 447.688	Positive charged surface: 270.592	Negative charged surface: 174.522	Volume: 232
Hydrophobic surface: 283.702	Hydrophilic surface: 163.986

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.