MMsINC Database Search


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MMsINC code: MMs01385732

Type: Neutral
Formula: C₂₀H₁₈N₆O

SMILES:

O=C(NN)c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ccccc1C

InChI:

InChI=1/C20H18N6O/c1-12-5-3-4-6-17(12)26-19-18(13(2)25-26)15(20(27)24-21)11-16(23-19)14-7-9-22-10-8-14/h3-11H,21H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.634 kcal/mol

Physical Properties
Molecular Weight: 358.405 g/mol	logS: -5.20734	SlogP: 2.70284	Reactive groups: 0

Topological Properties
Globularity: 0.0595627	Sterimol/B1: 2.37242	Sterimol/B2: 4.28884	Sterimol/B3: 4.76602
Sterimol/B4: 9.11633	Sterimol/L: 14.8615

Surface and Volume Properties
Accessible surface: 604.828	Positive charged surface: 384.808	Negative charged surface: 209.872	Volume: 340.5
Hydrophobic surface: 460.29	Hydrophilic surface: 144.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.