MMsINC Database Search


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MMsINC code: MMs00566297

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

OC(Cn1ccnc1)(c1ccccc1)c1cccnc1

InChI:

InChI=1/C16H15N3O/c20-16(12-19-10-9-18-13-19,14-5-2-1-3-6-14)15-7-4-8-17-11-15/h1-11,13,20H,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7142 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -1.95823	SlogP: 2.7921	Reactive groups: 0

Topological Properties
Globularity: 0.247024	Sterimol/B1: 3.47951	Sterimol/B2: 3.91482	Sterimol/B3: 3.96417
Sterimol/B4: 6.27428	Sterimol/L: 13.1625

Surface and Volume Properties
Accessible surface: 468.938	Positive charged surface: 308.133	Negative charged surface: 160.805	Volume: 260.75
Hydrophobic surface: 397.68	Hydrophilic surface: 71.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.