MMsINC Database Search


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MMsINC code: MMs00617568

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)CC

InChI:

InChI=1/C16H15N3O/c1-2-16(20)17-13-7-5-6-12(10-13)14-11-19-9-4-3-8-15(19)18-14/h3-11H,2H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1829 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.42212	SlogP: 3.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0126345	Sterimol/B1: 2.03978	Sterimol/B2: 2.56413	Sterimol/B3: 3.19855
Sterimol/B4: 8.68535	Sterimol/L: 15.3723

Surface and Volume Properties
Accessible surface: 521.718	Positive charged surface: 312.331	Negative charged surface: 209.387	Volume: 263.5
Hydrophobic surface: 429.145	Hydrophilic surface: 92.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.