MMsINC Database Search


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MMsINC code: MMs00946163

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.989 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.50183	SlogP: 4.49432	Reactive groups: 0

Topological Properties
Globularity: 0.100048	Sterimol/B1: 2.14425	Sterimol/B2: 2.61714	Sterimol/B3: 4.87211
Sterimol/B4: 10.9538	Sterimol/L: 13.5329

Surface and Volume Properties
Accessible surface: 558.47	Positive charged surface: 337.265	Negative charged surface: 221.205	Volume: 304.125
Hydrophobic surface: 421.486	Hydrophilic surface: 136.984

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.