MMsINC Database Search


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MMsINC code: MMs03739002

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=[N+]([O-])\C=C\c1c(n(nc1C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C15H17N3O2/c1-10-5-6-14(9-11(10)2)18-13(4)15(12(3)16-18)7-8-17(19)20/h5-9H,1-4H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6511 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.12025	SlogP: 3.35338	Reactive groups: 1

Topological Properties
Globularity: 0.0368451	Sterimol/B1: 2.50753	Sterimol/B2: 3.27133	Sterimol/B3: 3.45321
Sterimol/B4: 5.81674	Sterimol/L: 16.1425

Surface and Volume Properties
Accessible surface: 520.362	Positive charged surface: 268.133	Negative charged surface: 252.229	Volume: 268.875
Hydrophobic surface: 412.192	Hydrophilic surface: 108.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.