MMsINC Database Search


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MMsINC code: MMs01912586

Type: Neutral
Formula: C₁₃H₁₃ClN₄O

SMILES:

Clc1cc2c3ncnc(NCCCO)c3[nH]c2cc1

InChI:

InChI=1/C13H13ClN4O/c14-8-2-3-10-9(6-8)11-12(18-10)13(17-7-16-11)15-4-1-5-19/h2-3,6-7,18-19H,1,4-5H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1286 kcal/mol

Physical Properties
Molecular Weight: 276.727 g/mol	logS: -3.23436	SlogP: 2.5588	Reactive groups: 0

Topological Properties
Globularity: 0.00964975	Sterimol/B1: 2.37513	Sterimol/B2: 2.37673	Sterimol/B3: 2.90755
Sterimol/B4: 6.95431	Sterimol/L: 17.6609

Surface and Volume Properties
Accessible surface: 506.385	Positive charged surface: 314.094	Negative charged surface: 186.48	Volume: 248.375
Hydrophobic surface: 348.792	Hydrophilic surface: 157.593

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.