MMsINC Database Search


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MMsINC code: MMs01308252

Type: Tautomer
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1c2c(nc1-c1c([nH]nc1C)-c1ccccc1)cccc2

InChI:

InChI=1/C17H14N4/c1-11-15(16(21-20-11)12-7-3-2-4-8-12)17-18-13-9-5-6-10-14(13)19-17/h2-10H,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0239 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -5.63485	SlogP: 3.92842	Reactive groups: 0

Topological Properties
Globularity: 0.0459375	Sterimol/B1: 2.46533	Sterimol/B2: 2.81251	Sterimol/B3: 3.05948
Sterimol/B4: 9.16042	Sterimol/L: 13.3873

Surface and Volume Properties
Accessible surface: 492.519	Positive charged surface: 282.276	Negative charged surface: 210.243	Volume: 268.875
Hydrophobic surface: 418.381	Hydrophilic surface: 74.138

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01308251
ENAMINE-ZINC03212872