MMsINC Database Search


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MMsINC code: MMs03828188

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=Cc1c2c(n(CC(=O)Nc3ncccc3)c1C)cccc2

InChI:

InChI=1/C17H15N3O2/c1-12-14(11-21)13-6-2-3-7-15(13)20(12)10-17(22)19-16-8-4-5-9-18-16/h2-9,11H,10H2,1H3,(H,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.306 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.93784	SlogP: 3.06232	Reactive groups: 1

Topological Properties
Globularity: 0.12389	Sterimol/B1: 2.23625	Sterimol/B2: 3.30084	Sterimol/B3: 4.8964
Sterimol/B4: 8.34775	Sterimol/L: 14.8845

Surface and Volume Properties
Accessible surface: 534.017	Positive charged surface: 322.654	Negative charged surface: 205.798	Volume: 280.5
Hydrophobic surface: 424.879	Hydrophilic surface: 109.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.