MMsINC Database Search


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MMsINC code: MMs01407224

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccc(cc1)CCNc1nnnn1-c1ccccc1

InChI:

InChI=1/C15H14ClN5/c16-13-8-6-12(7-9-13)10-11-17-15-18-19-20-21(15)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0178 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.01519	SlogP: 2.97027	Reactive groups: 0

Topological Properties
Globularity: 0.0613987	Sterimol/B1: 2.63094	Sterimol/B2: 3.48758	Sterimol/B3: 3.6819
Sterimol/B4: 7.09432	Sterimol/L: 17.6482

Surface and Volume Properties
Accessible surface: 542.027	Positive charged surface: 236.282	Negative charged surface: 272.104	Volume: 277.875
Hydrophobic surface: 481.558	Hydrophilic surface: 60.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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.