MMsINC Database Search


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MMsINC code: MMs00377107

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C\c1ccccc1O)C

InChI:

InChI=1/C18H16N4O2/c1-12-10-17(22-19-11-13-6-2-4-8-15(13)23)21-18(20-12)14-7-3-5-9-16(14)24/h2-11,23-24H,1H3,(H,20,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5124 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.49618	SlogP: 3.30922	Reactive groups: 0

Topological Properties
Globularity: 0.00548353	Sterimol/B1: 2.18168	Sterimol/B2: 2.39343	Sterimol/B3: 2.51237
Sterimol/B4: 9.86488	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 567.228	Positive charged surface: 361.748	Negative charged surface: 200.17	Volume: 305.625
Hydrophobic surface: 464.443	Hydrophilic surface: 102.785

Pharmacophoric Properties
Hydrogen bond donors: 3	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.