MMsINC Database Search


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MMsINC code: MMs03454994

Type: Neutral
Formula: C₉H₁₄ClN₃O₂

SMILES:

Clc1nc(N(CCO)CCO)c(cn1)C

InChI:

InChI=1/C9H14ClN3O2/c1-7-6-11-9(10)12-8(7)13(2-4-14)3-5-15/h6,14-15H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7946 kcal/mol

Physical Properties
Molecular Weight: 231.683 g/mol	logS: -1.61783	SlogP: 0.22942	Reactive groups: 1

Topological Properties
Globularity: 0.469695	Sterimol/B1: 2.47586	Sterimol/B2: 3.22087	Sterimol/B3: 6.05087
Sterimol/B4: 6.22875	Sterimol/L: 10.4771

Surface and Volume Properties
Accessible surface: 430.283	Positive charged surface: 297.377	Negative charged surface: 132.906	Volume: 210.625
Hydrophobic surface: 307.218	Hydrophilic surface: 123.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.