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MMsINC code: MMs02420082

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CN(CC)C(=N)c2nc1

InChI:

InChI=1/C12H17N5O4/c1-2-16-4-15-11-7(10(16)13)14-5-17(11)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12-13,18-20H,2-3H2,1H3/b13-10+/t6-,8+,9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.467 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.03671	SlogP: -1.08923	Reactive groups: 0

Topological Properties
Globularity: 0.0788181	Sterimol/B1: 3.18597	Sterimol/B2: 3.63271	Sterimol/B3: 3.65144
Sterimol/B4: 5.4123	Sterimol/L: 14.4617

Surface and Volume Properties
Accessible surface: 500.634	Positive charged surface: 376.197	Negative charged surface: 124.438	Volume: 260
Hydrophobic surface: 233.61	Hydrophilic surface: 267.024

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.