MMsINC Database Search


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MMsINC code: MMs01256580

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(CCOc1ncnc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H16N2O2/c1-13-5-4-6-14(11-13)20-9-10-21-17-15-7-2-3-8-16(15)18-12-19-17/h2-8,11-12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8673 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.8147	SlogP: 3.39602	Reactive groups: 0

Topological Properties
Globularity: 0.0571057	Sterimol/B1: 2.49778	Sterimol/B2: 2.76494	Sterimol/B3: 4.66092
Sterimol/B4: 6.39466	Sterimol/L: 16.1906

Surface and Volume Properties
Accessible surface: 553.97	Positive charged surface: 356.393	Negative charged surface: 192.278	Volume: 278.875
Hydrophobic surface: 477.115	Hydrophilic surface: 76.855

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.