MMsINC Database Search


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MMsINC code: MMs00917993

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CN=C2)c1Nc1ccccc1

InChI:

InChI=1/C19H16N4O2/c1-25-16-11-13(7-8-15(16)24)18-19(21-14-5-3-2-4-6-14)23-10-9-20-12-17(23)22-18/h2-12,21,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.875 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.01916	SlogP: 3.8686	Reactive groups: 0

Topological Properties
Globularity: 0.0726908	Sterimol/B1: 3.3652	Sterimol/B2: 4.11325	Sterimol/B3: 5.42876
Sterimol/B4: 6.12899	Sterimol/L: 14.691

Surface and Volume Properties
Accessible surface: 577.264	Positive charged surface: 394.426	Negative charged surface: 182.838	Volume: 312.125
Hydrophobic surface: 446.051	Hydrophilic surface: 131.213

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.