MMsINC Database Search


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MMsINC code: MMs03175750

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(N(C)c1ccc(N=Nc2cc3c(nccc3)cc2)cc1)C

InChI:

InChI=1/C18H16N4O/c1-13(23)22(2)17-8-5-15(6-9-17)20-21-16-7-10-18-14(12-16)4-3-11-19-18/h3-12H,1-2H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.927 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.96968	SlogP: 4.6329	Reactive groups: 0

Topological Properties
Globularity: 0.00356104	Sterimol/B1: 2.12218	Sterimol/B2: 2.65618	Sterimol/B3: 2.87341
Sterimol/B4: 5.81186	Sterimol/L: 19.0091

Surface and Volume Properties
Accessible surface: 564.566	Positive charged surface: 341.285	Negative charged surface: 217.775	Volume: 295.75
Hydrophobic surface: 511.991	Hydrophilic surface: 52.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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.