MMsINC Database Search


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MMsINC code: MMs00565074

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(NCc1[nH]c2c(n1)cccc2)c1cc(nc2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3184 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.45236	SlogP: 3.61592	Reactive groups: 0

Topological Properties
Globularity: 0.0415916	Sterimol/B1: 2.05396	Sterimol/B2: 3.62069	Sterimol/B3: 4.27438
Sterimol/B4: 8.19804	Sterimol/L: 17.8405

Surface and Volume Properties
Accessible surface: 576.296	Positive charged surface: 341.399	Negative charged surface: 229.854	Volume: 303.375
Hydrophobic surface: 472.21	Hydrophilic surface: 104.086

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.