MMsINC Database Search


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MMsINC code: MMs02815153

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2ncn(c12)-c1ccccc1)C

InChI:

InChI=1/C19H16N4O/c1-14-21-18-17(23(13-20-18)16-10-6-3-7-11-16)19(24)22(14)12-15-8-4-2-5-9-15/h2-11,13H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3261 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.64699	SlogP: 3.8446	Reactive groups: 0

Topological Properties
Globularity: 0.123318	Sterimol/B1: 2.47202	Sterimol/B2: 3.68174	Sterimol/B3: 3.96227
Sterimol/B4: 8.02426	Sterimol/L: 14.0348

Surface and Volume Properties
Accessible surface: 536.439	Positive charged surface: 314.242	Negative charged surface: 222.197	Volume: 302.875
Hydrophobic surface: 455.998	Hydrophilic surface: 80.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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.