MMsINC Database Search


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MMsINC code: MMs03249820

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

Oc1c(cccc1O)\C=N\c1ccc(N=Nc2ccccc2)cc1

InChI:

InChI=1/C19H15N3O2/c23-18-8-4-5-14(19(18)24)13-20-15-9-11-17(12-10-15)22-21-16-6-2-1-3-7-16/h1-13,23-24H/b20-13+,22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8828 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.47852	SlogP: 5.2638	Reactive groups: 0

Topological Properties
Globularity: 0.0137445	Sterimol/B1: 2.82229	Sterimol/B2: 3.1914	Sterimol/B3: 3.7588
Sterimol/B4: 4.40556	Sterimol/L: 20.322

Surface and Volume Properties
Accessible surface: 596.784	Positive charged surface: 335.966	Negative charged surface: 260.818	Volume: 306.5
Hydrophobic surface: 499.876	Hydrophilic surface: 96.908

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

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Ions/Tautomers related molecules: no related molecules available.