MMsINC Database Search


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MMsINC code: MMs03838226

Type: Neutral
Formula: C₁₈H₁₇N₄O+

SMILES:

O=C(NNC=1c2c(CC=1)cccc2)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16N4O/c1-12-17(22-11-5-4-8-16(22)19-12)18(23)21-20-15-10-9-13-6-2-3-7-14(13)15/h2-8,10-11,20H,9H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.259 kcal/mol

Physical Properties
Molecular Weight: 305.361 g/mol	logS: -4.41577	SlogP: 1.89339	Reactive groups: 0

Topological Properties
Globularity: 0.086325	Sterimol/B1: 2.14078	Sterimol/B2: 3.80008	Sterimol/B3: 4.37472
Sterimol/B4: 8.07074	Sterimol/L: 17.0034

Surface and Volume Properties
Accessible surface: 573.506	Positive charged surface: 364.473	Negative charged surface: 209.033	Volume: 296.5
Hydrophobic surface: 452.268	Hydrophilic surface: 121.238

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.