MMsINC Database Search


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MMsINC code: MMs02439032

Type: Neutral
Formula: C₁₃H₁₄N₄O₃

SMILES:

O1NC(c2nccnc2C1)c1c([O-])c([nH+]cc1CO)C

InChI:

InChI=1/C13H14N4O3/c1-7-13(19)10(8(5-18)4-16-7)12-11-9(6-20-17-12)14-2-3-15-11/h2-4,12,17-19H,5-6H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.38 kcal/mol

Physical Properties
Molecular Weight: 274.28 g/mol	logS: 0.42139	SlogP: 0.98772	Reactive groups: 1

Topological Properties
Globularity: 0.30822	Sterimol/B1: 2.09907	Sterimol/B2: 4.42676	Sterimol/B3: 4.61255
Sterimol/B4: 8.53975	Sterimol/L: 11.2181

Surface and Volume Properties
Accessible surface: 464.502	Positive charged surface: 367.384	Negative charged surface: 97.1174	Volume: 246.25
Hydrophobic surface: 292.773	Hydrophilic surface: 171.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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.