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MMsINC code: MMs03216151

Type: Neutral
Formula: C₁₂H₁₅N₅O₅

SMILES:

O1C(CO)C(O)CC1n1c2N=C(NC(=O)c2nc1)NC(=O)C

InChI:

InChI=1/C12H15N5O5/c1-5(19)14-12-15-10-9(11(21)16-12)13-4-17(10)8-2-6(20)7(3-18)22-8/h4,6-8,18,20H,2-3H2,1H3,(H2,14,15,16,19,21)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3249 kcal/mol

Physical Properties
Molecular Weight: 309.282 g/mol	logS: -1.35865	SlogP: -1.5137	Reactive groups: 0

Topological Properties
Globularity: 0.0684375	Sterimol/B1: 2.46677	Sterimol/B2: 3.25306	Sterimol/B3: 4.16994
Sterimol/B4: 8.42962	Sterimol/L: 14.5968

Surface and Volume Properties
Accessible surface: 515.85	Positive charged surface: 361.27	Negative charged surface: 154.579	Volume: 258.625
Hydrophobic surface: 251.721	Hydrophilic surface: 264.129

Pharmacophoric Properties
Hydrogen bond donors: 4	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.