MMsINC Database Search


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MMsINC code: MMs03350591

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(C)c1ccccc1\C=C/C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C18H16N4O2/c1-24-17-7-3-2-5-13(17)6-4-10-21-22-18(23)14-8-9-15-16(11-14)20-12-19-15/h2-12H,1H3,(H,19,20)(H,22,23)/b6-4-,21-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.961 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.51405	SlogP: 3.0005	Reactive groups: 0

Topological Properties
Globularity: 0.0182131	Sterimol/B1: 2.35673	Sterimol/B2: 2.5402	Sterimol/B3: 3.75103
Sterimol/B4: 6.93514	Sterimol/L: 19.0418

Surface and Volume Properties
Accessible surface: 585.751	Positive charged surface: 374.204	Negative charged surface: 211.547	Volume: 304.5
Hydrophobic surface: 448.872	Hydrophilic surface: 136.879

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.