MMsINC Database Search


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MMsINC code: MMs00852925

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

o1c(ccc1C)-c1nc2n(C=CC=N2)c1Nc1c(cccc1C)C

InChI:

InChI=1/C19H18N4O/c1-12-6-4-7-13(2)16(12)21-18-17(15-9-8-14(3)24-15)22-19-20-10-5-11-23(18)19/h4-11,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.432 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -5.59164	SlogP: 4.99856	Reactive groups: 0

Topological Properties
Globularity: 0.17624	Sterimol/B1: 2.55752	Sterimol/B2: 4.12388	Sterimol/B3: 5.97484
Sterimol/B4: 7.431	Sterimol/L: 13.1861

Surface and Volume Properties
Accessible surface: 548.497	Positive charged surface: 326.883	Negative charged surface: 221.615	Volume: 312.875
Hydrophobic surface: 458.603	Hydrophilic surface: 89.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.