MMsINC Database Search


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MMsINC code: MMs00432449

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C\c1ccc(O)cc1O)C

InChI:

InChI=1/C18H16N4O3/c1-11-8-17(21-18(20-11)14-4-2-3-5-15(14)24)22-19-10-12-6-7-13(23)9-16(12)25/h2-10,23-25H,1H3,(H,20,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3299 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.13423	SlogP: 3.01482	Reactive groups: 0

Topological Properties
Globularity: 0.00616545	Sterimol/B1: 2.09946	Sterimol/B2: 2.40434	Sterimol/B3: 2.50781
Sterimol/B4: 9.81716	Sterimol/L: 15.4969

Surface and Volume Properties
Accessible surface: 581.171	Positive charged surface: 375.423	Negative charged surface: 200.437	Volume: 311.875
Hydrophobic surface: 427.028	Hydrophilic surface: 154.143

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.