MMsINC Database Search


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MMsINC code: MMs02266301

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1ccc(Nc2c3c(nc4n(ncc4c3)C)ccc2)cc1

InChI:

InChI=1/C17H13ClN4/c1-22-17-11(10-19-22)9-14-15(3-2-4-16(14)21-17)20-13-7-5-12(18)6-8-13/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.417 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -5.74182	SlogP: 4.8777	Reactive groups: 0

Topological Properties
Globularity: 0.0253506	Sterimol/B1: 2.82385	Sterimol/B2: 2.97902	Sterimol/B3: 4.75311
Sterimol/B4: 5.26751	Sterimol/L: 17.6701

Surface and Volume Properties
Accessible surface: 532.563	Positive charged surface: 307.015	Negative charged surface: 215.311	Volume: 282.875
Hydrophobic surface: 487.599	Hydrophilic surface: 44.964

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.