MMsINC Database Search


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MMsINC code: MMs03248025

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(N\N=C\c1cc(ccc1)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H16N4O/c1-13-6-5-7-14(10-13)12-19-22-18(23)17-11-16(20-21-17)15-8-3-2-4-9-15/h2-12H,1H3,(H,20,21)(H,22,23)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3361 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.99621	SlogP: 3.14902	Reactive groups: 0

Topological Properties
Globularity: 0.00127964	Sterimol/B1: 2.10316	Sterimol/B2: 2.51223	Sterimol/B3: 2.61398
Sterimol/B4: 5.65633	Sterimol/L: 20.9662

Surface and Volume Properties
Accessible surface: 591.165	Positive charged surface: 326.567	Negative charged surface: 264.599	Volume: 302.375
Hydrophobic surface: 450.846	Hydrophilic surface: 140.319

Pharmacophoric Properties
Hydrogen bond donors: 3	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.