MMsINC Database Search


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MMsINC code: MMs02239308

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N2C(CCC2)C(=O)NC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6861 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.65018	SlogP: 1.19977	Reactive groups: 0

Topological Properties
Globularity: 0.0547236	Sterimol/B1: 2.51966	Sterimol/B2: 2.70215	Sterimol/B3: 3.43948
Sterimol/B4: 7.11714	Sterimol/L: 14.3357

Surface and Volume Properties
Accessible surface: 487.108	Positive charged surface: 314.327	Negative charged surface: 169.985	Volume: 266.625
Hydrophobic surface: 356.402	Hydrophilic surface: 130.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.