MMsINC Database Search


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MMsINC code: MMs00433985

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

Oc1ccc2c(cccc2)c1N=Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C18H17N3O/c1-21(2)15-10-8-14(9-11-15)19-20-18-16-6-4-3-5-13(16)7-12-17(18)22/h3-12,22H,1-2H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.86 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.72102	SlogP: 5.0268	Reactive groups: 0

Topological Properties
Globularity: 0.00516021	Sterimol/B1: 2.45668	Sterimol/B2: 2.50823	Sterimol/B3: 4.29925
Sterimol/B4: 5.78053	Sterimol/L: 16.9339

Surface and Volume Properties
Accessible surface: 547.013	Positive charged surface: 347.749	Negative charged surface: 188.361	Volume: 292
Hydrophobic surface: 510.869	Hydrophilic surface: 36.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.