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MMsINC code: MMs02312533

Type: Tautomer
Formula: C₁₇H₁₇N₃

SMILES:

N(C(NCC)=N)c1c2c(c3c(c1)cccc3)cccc2

InChI:

InChI=1/C17H17N3/c1-2-19-17(18)20-16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3,(H3,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5916 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -5.71192	SlogP: 3.94917	Reactive groups: 0

Topological Properties
Globularity: 0.0408592	Sterimol/B1: 2.9432	Sterimol/B2: 3.33241	Sterimol/B3: 4.36308
Sterimol/B4: 6.5587	Sterimol/L: 15.6761

Surface and Volume Properties
Accessible surface: 508.195	Positive charged surface: 307.163	Negative charged surface: 183.222	Volume: 271.875
Hydrophobic surface: 409.773	Hydrophilic surface: 98.422

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02312532
NCID-ZINC01677541