MMsINC Database Search


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MMsINC code: MMs03525182

Type: Neutral
Formula: C₁₈H₁₉N₆O+

SMILES:

ON\N=C/N\N=C\c1ccc(cc1)\C=C\c1n(c2[n+](c1)cccc2)C

InChI:

InChI=1/C18H19N6O/c1-23-17(13-24-11-3-2-4-18(23)24)10-9-15-5-7-16(8-6-15)12-19-20-14-21-22-25/h2-14,22,25H,1H3,(H,20,21)/q+1/b10-9+,19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.259 kcal/mol

Physical Properties
Molecular Weight: 335.391 g/mol	logS: -4.14284	SlogP: 2.139	Reactive groups: 0

Topological Properties
Globularity: 0.00198459	Sterimol/B1: 2.00085	Sterimol/B2: 2.10645	Sterimol/B3: 2.55005
Sterimol/B4: 7.11764	Sterimol/L: 22.7593

Surface and Volume Properties
Accessible surface: 635.72	Positive charged surface: 425.466	Negative charged surface: 210.254	Volume: 328.875
Hydrophobic surface: 389.733	Hydrophilic surface: 245.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.