MMsINC Database Search


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MMsINC code: MMs03467281

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.1891 kcal/mol

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

Topological Properties
Globularity: 0.13534	Sterimol/B1: 2.83551	Sterimol/B2: 4.82656	Sterimol/B3: 4.87394
Sterimol/B4: 7.19065	Sterimol/L: 14.3616

Surface and Volume Properties
Accessible surface: 548.611	Positive charged surface: 372.179	Negative charged surface: 176.432	Volume: 295.125
Hydrophobic surface: 358.65	Hydrophilic surface: 189.961

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

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Ions/Tautomers related molecules: no related molecules available.