MMsINC Database Search


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MMsINC code: MMs00917979

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.14 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.4427	SlogP: 4.16842	Reactive groups: 0

Topological Properties
Globularity: 0.101209	Sterimol/B1: 2.62059	Sterimol/B2: 2.94307	Sterimol/B3: 4.85789
Sterimol/B4: 9.2618	Sterimol/L: 14.2539

Surface and Volume Properties
Accessible surface: 567.477	Positive charged surface: 361.388	Negative charged surface: 206.088	Volume: 307.125
Hydrophobic surface: 443.567	Hydrophilic surface: 123.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.