MMsINC Database Search


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MMsINC code: MMs00075653

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1NCN(c2nc(cc(c12)C)C)c1ccc(cc1)C

InChI:

InChI=1/C16H17N3O/c1-10-4-6-13(7-5-10)19-9-17-16(20)14-11(2)8-12(3)18-15(14)19/h4-8H,9H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9609 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.45097	SlogP: 2.84586	Reactive groups: 0

Topological Properties
Globularity: 0.0493988	Sterimol/B1: 2.5058	Sterimol/B2: 3.85329	Sterimol/B3: 4.66229
Sterimol/B4: 5.96331	Sterimol/L: 14.2947

Surface and Volume Properties
Accessible surface: 492.686	Positive charged surface: 319.026	Negative charged surface: 173.66	Volume: 265.625
Hydrophobic surface: 413.36	Hydrophilic surface: 79.326

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.