MMsINC Database Search


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MMsINC code: MMs03946056

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N\N=C(\C=C\c1ccccc1)/C)Cn1nccc1C

InChI:

InChI=1/C16H18N4O/c1-13(8-9-15-6-4-3-5-7-15)18-19-16(21)12-20-14(2)10-11-17-20/h3-11H,12H2,1-2H3,(H,19,21)/b9-8+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0106 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.02001	SlogP: 2.66342	Reactive groups: 0

Topological Properties
Globularity: 0.0448136	Sterimol/B1: 2.02731	Sterimol/B2: 4.48407	Sterimol/B3: 5.6305
Sterimol/B4: 5.71664	Sterimol/L: 17.1831

Surface and Volume Properties
Accessible surface: 573.094	Positive charged surface: 345.884	Negative charged surface: 227.21	Volume: 287.25
Hydrophobic surface: 497.305	Hydrophilic surface: 75.789

Pharmacophoric Properties
Hydrogen bond donors: 1	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.