MMsINC Database Search


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MMsINC code: MMs01750527

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1cc2c3ncnc(NCc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C17H13ClN4/c18-12-6-7-14-13(8-12)15-16(22-14)17(21-10-20-15)19-9-11-4-2-1-3-5-11/h1-8,10,22H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8806 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -5.00303	SlogP: 4.643	Reactive groups: 0

Topological Properties
Globularity: 0.0461344	Sterimol/B1: 3.21496	Sterimol/B2: 3.6172	Sterimol/B3: 3.61793
Sterimol/B4: 7.16158	Sterimol/L: 17.523

Surface and Volume Properties
Accessible surface: 553.553	Positive charged surface: 295.023	Negative charged surface: 252.315	Volume: 286.125
Hydrophobic surface: 451.541	Hydrophilic surface: 102.012

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.