MMsINC Database Search


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MMsINC code: MMs01249919

Type: Neutral
Formula: C₁₅H₁₄N₅O+

SMILES:

Oc1cc(ccc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C15H13N5O/c16-14-18-13(9-4-3-5-10(21)8-9)20-12-7-2-1-6-11(12)17-15(20)19-14/h1-8,13H,(H4,16,17,18,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.7622 kcal/mol

Physical Properties
Molecular Weight: 280.311 g/mol	logS: -3.95553	SlogP: 1.5436	Reactive groups: 0

Topological Properties
Globularity: 0.171189	Sterimol/B1: 3.49787	Sterimol/B2: 3.87644	Sterimol/B3: 5.33458
Sterimol/B4: 6.55374	Sterimol/L: 11.6247

Surface and Volume Properties
Accessible surface: 494.706	Positive charged surface: 317.479	Negative charged surface: 177.227	Volume: 258.5
Hydrophobic surface: 278.935	Hydrophilic surface: 215.771

Pharmacophoric Properties
Hydrogen bond donors: 2	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.