MMsINC Database Search


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MMsINC code: MMs01749534

Type: Neutral
Formula: C₁₄H₁₃ClN₄

SMILES:

Clc1cc2c3ncnc(N4CCCC4)c3[nH]c2cc1

InChI:

InChI=1/C14H13ClN4/c15-9-3-4-11-10(7-9)12-13(18-11)14(17-8-16-12)19-5-1-2-6-19/h3-4,7-8,18H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8328 kcal/mol

Physical Properties
Molecular Weight: 272.739 g/mol	logS: -3.91846	SlogP: 3.3647	Reactive groups: 0

Topological Properties
Globularity: 0.034557	Sterimol/B1: 2.92362	Sterimol/B2: 2.97969	Sterimol/B3: 3.1517
Sterimol/B4: 6.75934	Sterimol/L: 15.3497

Surface and Volume Properties
Accessible surface: 477.394	Positive charged surface: 292.699	Negative charged surface: 178.884	Volume: 247
Hydrophobic surface: 381.3	Hydrophilic surface: 96.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.