MMsINC Database Search


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MMsINC code: MMs02221809

Type: Neutral
Formula: C₁₄H₁₂N₆O₂

SMILES:

O=C(Nc1nc(nc2[n+]([O-])cc(nc12)-c1ccccc1)N)C

InChI:

InChI=1/C14H12N6O2/c1-8(21)16-12-11-13(19-14(15)18-12)20(22)7-10(17-11)9-5-3-2-4-6-9/h2-7H,1H3,(H3,15,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9862 kcal/mol

Physical Properties
Molecular Weight: 296.29 g/mol	logS: -4.3958	SlogP: 0.8658	Reactive groups: 0

Topological Properties
Globularity: 0.0039808	Sterimol/B1: 1.969	Sterimol/B2: 2.37505	Sterimol/B3: 2.37506
Sterimol/B4: 9.65591	Sterimol/L: 14.2461

Surface and Volume Properties
Accessible surface: 509.579	Positive charged surface: 279.963	Negative charged surface: 224.08	Volume: 263
Hydrophobic surface: 293.567	Hydrophilic surface: 216.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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.