MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03467280

Type: Neutral
Formula: C₁₇H₁₈N₅O+

SMILES:

O(CC)c1ccc(cc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C17H17N5O/c1-2-23-12-9-7-11(8-10-12)15-20-16(18)21-17-19-13-5-3-4-6-14(13)22(15)17/h3-10,15H,2H2,1H3,(H3,18,19,20,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.1463 kcal/mol

Physical Properties
Molecular Weight: 308.365 g/mol	logS: -4.69507	SlogP: 2.2367	Reactive groups: 0

Topological Properties
Globularity: 0.118726	Sterimol/B1: 2.40195	Sterimol/B2: 5.07657	Sterimol/B3: 6.16186
Sterimol/B4: 6.30444	Sterimol/L: 14.0199

Surface and Volume Properties
Accessible surface: 546.152	Positive charged surface: 378.067	Negative charged surface: 168.085	Volume: 292.25
Hydrophobic surface: 354.253	Hydrophilic surface: 191.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.