MMsINC Database Search


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MMsINC code: MMs02814388

Type: Neutral
Formula: C₁₉H₁₂N₄O

SMILES:

O=C1N(Nc2c1cnc1c2ccc2ncccc12)c1ccccc1

InChI:

InChI=1/C19H12N4O/c24-19-15-11-21-17-13-7-4-10-20-16(13)9-8-14(17)18(15)22-23(19)12-5-2-1-3-6-12/h1-11,22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.114 kcal/mol

Physical Properties
Molecular Weight: 312.332 g/mol	logS: -4.30161	SlogP: 3.7703	Reactive groups: 0

Topological Properties
Globularity: 3.66461e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10136	Sterimol/B3: 4.07965
Sterimol/B4: 5.47746	Sterimol/L: 17.6533

Surface and Volume Properties
Accessible surface: 527.674	Positive charged surface: 308.282	Negative charged surface: 208.771	Volume: 290.375
Hydrophobic surface: 444.282	Hydrophilic surface: 83.392

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.