MMsINC Database Search


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MMsINC code: MMs02197700

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(N(c1ccccc1)c1[nH]c2c(n1)cccc2)c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-18(14-7-6-12-20-13-14)23(15-8-2-1-3-9-15)19-21-16-10-4-5-11-17(16)22-19/h1-13H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.743 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -4.83604	SlogP: 3.9364	Reactive groups: 0

Topological Properties
Globularity: 0.0426646	Sterimol/B1: 2.41676	Sterimol/B2: 3.24172	Sterimol/B3: 3.53038
Sterimol/B4: 8.27448	Sterimol/L: 15.7416

Surface and Volume Properties
Accessible surface: 530.3	Positive charged surface: 322.354	Negative charged surface: 207.946	Volume: 295
Hydrophobic surface: 457.815	Hydrophilic surface: 72.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.