MMsINC Database Search


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MMsINC code: MMs03305093

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O1c2c(OC1)cc1nc(cc(N\N=C\c3c4c(ncc3)cccc4)c1c2)C

InChI:

InChI=1/C21H16N4O2/c1-13-8-19(16-9-20-21(27-12-26-20)10-18(16)24-13)25-23-11-14-6-7-22-17-5-3-2-4-15(14)17/h2-11H,12H2,1H3,(H,24,25)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.564 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -4.45248	SlogP: 4.26612	Reactive groups: 0

Topological Properties
Globularity: 0.00520768	Sterimol/B1: 2.15817	Sterimol/B2: 2.49001	Sterimol/B3: 2.52438
Sterimol/B4: 9.28865	Sterimol/L: 17.4976

Surface and Volume Properties
Accessible surface: 586.667	Positive charged surface: 366.318	Negative charged surface: 209.92	Volume: 331.75
Hydrophobic surface: 461.134	Hydrophilic surface: 125.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.