MMsINC Database Search


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MMsINC code: MMs01085876

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

Oc1n(nc(C)c1N=Nc1ccc(O)cc1)-c1ccccc1

InChI:

InChI=1/C16H14N4O2/c1-11-15(18-17-12-7-9-14(21)10-8-12)16(22)20(19-11)13-5-3-2-4-6-13/h2-10,21-22H,1H3/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.91 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.33234	SlogP: 4.00732	Reactive groups: 0

Topological Properties
Globularity: 0.0161068	Sterimol/B1: 2.21415	Sterimol/B2: 2.5311	Sterimol/B3: 2.96018
Sterimol/B4: 8.06216	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 546.713	Positive charged surface: 308.755	Negative charged surface: 237.958	Volume: 277.125
Hydrophobic surface: 452.229	Hydrophilic surface: 94.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.