MMsINC Database Search


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MMsINC code: MMs01084675

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C(n1nc(cc1C)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H17N3O/c1-11-9-12(2)19(18-11)16(20)8-7-13-10-17-15-6-4-3-5-14(13)15/h3-6,9-10,17H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8831 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.73021	SlogP: 3.25421	Reactive groups: 0

Topological Properties
Globularity: 0.112656	Sterimol/B1: 2.15056	Sterimol/B2: 3.4097	Sterimol/B3: 5.20448
Sterimol/B4: 6.95493	Sterimol/L: 14.885

Surface and Volume Properties
Accessible surface: 529.102	Positive charged surface: 325.149	Negative charged surface: 199.484	Volume: 270.25
Hydrophobic surface: 439.854	Hydrophilic surface: 89.248

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.