MMsINC Database Search


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MMsINC code: MMs01939751

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O1N2C(=NC(=O)/C(=C/c3c4cc(ccc4[nH]c3C)C)/C2=N)C=C1C

InChI:

InChI=1/C18H16N4O2/c1-9-4-5-15-13(6-9)12(11(3)20-15)8-14-17(19)22-16(21-18(14)23)7-10(2)24-22/h4-8,19-20H,1-3H3/b14-8+,19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.89 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -5.09698	SlogP: 3.23511	Reactive groups: 0

Topological Properties
Globularity: 0.0518347	Sterimol/B1: 2.58161	Sterimol/B2: 4.13197	Sterimol/B3: 4.21991
Sterimol/B4: 5.79527	Sterimol/L: 16.7533

Surface and Volume Properties
Accessible surface: 551.663	Positive charged surface: 313.454	Negative charged surface: 234.005	Volume: 296.5
Hydrophobic surface: 413.142	Hydrophilic surface: 138.521

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.