MMsINC Database Search


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MMsINC code: MMs01336428

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1CCCc2nc3n(nc(c3cc12)C)-c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-11-13-10-14-15(8-5-9-16(14)21)18-17(13)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3093 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.40317	SlogP: 3.24789	Reactive groups: 0

Topological Properties
Globularity: 0.0390976	Sterimol/B1: 2.0234	Sterimol/B2: 2.57233	Sterimol/B3: 3.27426
Sterimol/B4: 8.98394	Sterimol/L: 14.4003

Surface and Volume Properties
Accessible surface: 505.447	Positive charged surface: 304.178	Negative charged surface: 195.867	Volume: 271.5
Hydrophobic surface: 452.7	Hydrophilic surface: 52.747

Pharmacophoric Properties
Hydrogen bond donors: 0	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.