MMsINC Database Search


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MMsINC code: MMs00607088

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(CC1=Nc2c(cccc2)C(=O)N1N)c1cc(ccc1)C

InChI:

InChI=1/C16H15N3O2/c1-11-5-4-6-12(9-11)21-10-15-18-14-8-3-2-7-13(14)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)=93.2495 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.49002	SlogP: 2.43352	Reactive groups: 0

Topological Properties
Globularity: 0.0066338	Sterimol/B1: 2.46117	Sterimol/B2: 2.51819	Sterimol/B3: 3.05885
Sterimol/B4: 7.16506	Sterimol/L: 15.9256

Surface and Volume Properties
Accessible surface: 522.576	Positive charged surface: 310.111	Negative charged surface: 212.465	Volume: 269.875
Hydrophobic surface: 412.774	Hydrophilic surface: 109.802

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.