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MMsINC code: MMs02905007

Type: Neutral
Formula: C₁₂H₁₅N₅O₅

SMILES:

O1C(CO)C(O)CC1N1C=2N=C(N)N(C)C(=O)C=2N=CC1=O

InChI:

InChI=1/C12H15N5O5/c1-16-11(21)9-10(15-12(16)13)17(7(20)3-14-9)8-2-5(19)6(4-18)22-8/h3,5-6,8,18-19H,2,4H2,1H3,(H2,13,15)/t5-,6+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5301 kcal/mol

Physical Properties
Molecular Weight: 309.282 g/mol	logS: -1.23977	SlogP: -2.6766	Reactive groups: 0

Topological Properties
Globularity: 0.0564592	Sterimol/B1: 2.80281	Sterimol/B2: 3.44929	Sterimol/B3: 4.30152
Sterimol/B4: 7.50382	Sterimol/L: 13.2387

Surface and Volume Properties
Accessible surface: 474.803	Positive charged surface: 360.961	Negative charged surface: 113.842	Volume: 259.125
Hydrophobic surface: 213.769	Hydrophilic surface: 261.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.