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MMsINC code: MMs02472569

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2ncnc(N(C)C)c2nc1

InChI:

InChI=1/C12H17N5O3/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)9-3-7(19)8(4-18)20-9/h5-9,18-19H,3-4H2,1-2H3/t7-,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.23 kcal/mol

Physical Properties
Molecular Weight: 279.3 g/mol	logS: -1.57352	SlogP: -0.3715	Reactive groups: 0

Topological Properties
Globularity: 0.0502592	Sterimol/B1: 2.69897	Sterimol/B2: 4.05355	Sterimol/B3: 4.2943
Sterimol/B4: 4.8687	Sterimol/L: 14.1927

Surface and Volume Properties
Accessible surface: 488.667	Positive charged surface: 416.818	Negative charged surface: 71.8486	Volume: 251.125
Hydrophobic surface: 310.798	Hydrophilic surface: 177.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.