MMsINC Database Search


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MMsINC code: MMs00784082

Type: Neutral
Formula: C₁₈H₁₆N₆O₃

SMILES:

O(C)c1cc(cc(OC)c1O)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H16N6O3/c1-26-13-7-10(8-14(27-2)16(13)25)9-19-23-18-21-17-15(22-24-18)11-5-3-4-6-12(11)20-17/h3-9,25H,1-2H3,(H2,20,21,23,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.731 kcal/mol

Physical Properties
Molecular Weight: 364.365 g/mol	logS: -5.11302	SlogP: 2.6749	Reactive groups: 0

Topological Properties
Globularity: 0.00333501	Sterimol/B1: 1.97952	Sterimol/B2: 2.38203	Sterimol/B3: 2.41031
Sterimol/B4: 8.34484	Sterimol/L: 20.1939

Surface and Volume Properties
Accessible surface: 635.012	Positive charged surface: 435.466	Negative charged surface: 194.533	Volume: 328.125
Hydrophobic surface: 428.501	Hydrophilic surface: 206.511

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.