MMsINC Database Search


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MMsINC code: MMs01841356

Type: Neutral
Formula: C₁₅H₁₄N₅O+

SMILES:

Oc1ccc(cc1)C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C15H13N5O/c16-14-18-13(9-5-7-10(21)8-6-9)20-12-4-2-1-3-11(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)=-50.2462 kcal/mol

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

Topological Properties
Globularity: 0.163504	Sterimol/B1: 3.1405	Sterimol/B2: 3.2482	Sterimol/B3: 3.97558
Sterimol/B4: 8.05427	Sterimol/L: 12.6117

Surface and Volume Properties
Accessible surface: 495.255	Positive charged surface: 319.211	Negative charged surface: 176.043	Volume: 259.875
Hydrophobic surface: 278.574	Hydrophilic surface: 216.681

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.