MMsINC Database Search


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MMsINC code: MMs00608924

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC1=Nc2c(cccc2)C(=O)N1N)c1ccccc1C

InChI:

InChI=1/C16H15N3O2/c1-11-6-2-5-9-14(11)21-10-15-18-13-8-4-3-7-12(13)16(20)19(15)17/h2-9H,10,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3305 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.17657	SlogP: 2.43352	Reactive groups: 0

Topological Properties
Globularity: 0.00779084	Sterimol/B1: 2.28045	Sterimol/B2: 2.46248	Sterimol/B3: 2.51807
Sterimol/B4: 7.74502	Sterimol/L: 15.8486

Surface and Volume Properties
Accessible surface: 514.227	Positive charged surface: 304.618	Negative charged surface: 209.609	Volume: 268.75
Hydrophobic surface: 407.506	Hydrophilic surface: 106.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.