MMsINC Database Search


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MMsINC code: MMs03362874

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)=94.0379 kcal/mol

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

Topological Properties
Globularity: 0.047534	Sterimol/B1: 1.97583	Sterimol/B2: 4.25983	Sterimol/B3: 5.6625
Sterimol/B4: 6.39274	Sterimol/L: 17.5923

Surface and Volume Properties
Accessible surface: 569.341	Positive charged surface: 337.896	Negative charged surface: 231.445	Volume: 283.375
Hydrophobic surface: 487.108	Hydrophilic surface: 82.233

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.