MMsINC Database Search


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MMsINC code: MMs01377514

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(N1CCc2c1cccc2)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C16H13N3O/c20-16(12-5-6-13-14(9-12)18-10-17-13)19-8-7-11-3-1-2-4-15(11)19/h1-6,9-10H,7-8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.276 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.85245	SlogP: 2.76577	Reactive groups: 0

Topological Properties
Globularity: 0.00824503	Sterimol/B1: 2.32791	Sterimol/B2: 2.56698	Sterimol/B3: 3.59882
Sterimol/B4: 4.66662	Sterimol/L: 16.1349

Surface and Volume Properties
Accessible surface: 473.199	Positive charged surface: 300.519	Negative charged surface: 172.681	Volume: 249.625
Hydrophobic surface: 389.824	Hydrophilic surface: 83.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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.