MMsINC Database Search


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MMsINC code: MMs01749124

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

o1cccc1CNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C16H14N4O/c1-10-4-5-13-12(7-10)14-15(20-13)16(19-9-18-14)17-8-11-3-2-6-21-11/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)=30.805 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.49423	SlogP: 3.89102	Reactive groups: 0

Topological Properties
Globularity: 0.0231173	Sterimol/B1: 3.06207	Sterimol/B2: 3.43692	Sterimol/B3: 4.18771
Sterimol/B4: 6.05001	Sterimol/L: 16.5162

Surface and Volume Properties
Accessible surface: 531.756	Positive charged surface: 317.416	Negative charged surface: 208.712	Volume: 265.75
Hydrophobic surface: 412.694	Hydrophilic surface: 119.062

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.