MMsINC Database Search


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MMsINC code: MMs00116344

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C(n1nc(c(-c2[nH]c3c(n2)cccc3)c1C)-c1ccccc1)C

InChI:

InChI=1/C19H16N4O/c1-12-17(19-20-15-10-6-7-11-16(15)21-19)18(22-23(12)13(2)24)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0238 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.92353	SlogP: 4.06192	Reactive groups: 0

Topological Properties
Globularity: 0.0337881	Sterimol/B1: 2.02765	Sterimol/B2: 2.73273	Sterimol/B3: 3.0703
Sterimol/B4: 10.1688	Sterimol/L: 15.1127

Surface and Volume Properties
Accessible surface: 555.394	Positive charged surface: 312.779	Negative charged surface: 242.614	Volume: 304.875
Hydrophobic surface: 483.885	Hydrophilic surface: 71.509

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.