MMsINC Database Search


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MMsINC code: MMs02382246

Type: Neutral
Formula: C₂₁H₁₈N₆O

SMILES:

Oc1c2ncccc2c(N=Nc2ccc(Nc3nc(nc(c3)C)C)cc2)cc1

InChI:

InChI=1/C21H18N6O/c1-13-12-20(24-14(2)23-13)25-15-5-7-16(8-6-15)26-27-18-9-10-19(28)21-17(18)4-3-11-22-21/h3-12,28H,1-2H3,(H,23,24,25)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.678 kcal/mol

Physical Properties
Molecular Weight: 370.416 g/mol	logS: -4.64439	SlogP: 5.50624	Reactive groups: 0

Topological Properties
Globularity: 0.0187107	Sterimol/B1: 2.44247	Sterimol/B2: 3.8037	Sterimol/B3: 4.74301
Sterimol/B4: 5.93926	Sterimol/L: 19.776

Surface and Volume Properties
Accessible surface: 659.254	Positive charged surface: 409.416	Negative charged surface: 244.004	Volume: 352.25
Hydrophobic surface: 544.021	Hydrophilic surface: 115.233

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.