MMsINC Database Search


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MMsINC code: MMs01008936

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2394 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.57168	SlogP: 3.24142	Reactive groups: 0

Topological Properties
Globularity: 0.0452981	Sterimol/B1: 2.17012	Sterimol/B2: 3.46657	Sterimol/B3: 4.19959
Sterimol/B4: 6.81323	Sterimol/L: 18.0164

Surface and Volume Properties
Accessible surface: 561.486	Positive charged surface: 301.048	Negative charged surface: 260.438	Volume: 281.25
Hydrophobic surface: 462.254	Hydrophilic surface: 99.232

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.