MMsINC Database Search


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MMsINC code: MMs01750610

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

o1cccc1CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C16H14N4O2/c1-21-10-4-5-13-12(7-10)14-15(20-13)16(19-9-18-14)17-8-11-3-2-6-22-11/h2-7,9,20H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0962 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.07069	SlogP: 3.5912	Reactive groups: 0

Topological Properties
Globularity: 0.0207315	Sterimol/B1: 3.06435	Sterimol/B2: 3.30986	Sterimol/B3: 3.43894
Sterimol/B4: 6.72788	Sterimol/L: 17.6614

Surface and Volume Properties
Accessible surface: 546.953	Positive charged surface: 350.791	Negative charged surface: 189.653	Volume: 275
Hydrophobic surface: 416.789	Hydrophilic surface: 130.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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.