MMsINC Database Search


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MMsINC code: MMs01060632

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C1N(C=CN=C1NCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N4O/c25-20-19(22-12-13-24(20)16-6-2-1-3-7-16)21-11-10-15-14-23-18-9-5-4-8-17(15)18/h1-9,12-14,23H,10-11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.667 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -4.05575	SlogP: 3.21647	Reactive groups: 0

Topological Properties
Globularity: 0.0493586	Sterimol/B1: 2.5267	Sterimol/B2: 4.57776	Sterimol/B3: 4.66844
Sterimol/B4: 5.53954	Sterimol/L: 19.1759

Surface and Volume Properties
Accessible surface: 615.359	Positive charged surface: 382.371	Negative charged surface: 228.431	Volume: 325.375
Hydrophobic surface: 501.536	Hydrophilic surface: 113.823

Pharmacophoric Properties
Hydrogen bond donors: 2	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.