MMsINC Database Search


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MMsINC code: MMs03561527

Type: Neutral
Formula: C₂₀H₁₇N₄O₂+

SMILES:

o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCC[n+]1cc[nH]c1)cc2

InChI:

InChI=1/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12H,3,8,10H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.547 kcal/mol

Physical Properties
Molecular Weight: 345.382 g/mol	logS: -4.96681	SlogP: 3.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0240179	Sterimol/B1: 3.45172	Sterimol/B2: 3.58015	Sterimol/B3: 3.59286
Sterimol/B4: 8.20854	Sterimol/L: 17.6763

Surface and Volume Properties
Accessible surface: 595.917	Positive charged surface: 412.38	Negative charged surface: 178.001	Volume: 322
Hydrophobic surface: 412.104	Hydrophilic surface: 183.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.