MMsINC Database Search


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MMsINC code: MMs02336053

Type: Neutral
Formula: C₁₂H₁₇N₅O₃

SMILES:

O1CC(O)C(n2c3ncnc(N(C)C)c3nc2)CC1O

InChI:

InChI=1/C12H17N5O3/c1-16(2)11-10-12(14-5-13-11)17(6-15-10)7-3-9(19)20-4-8(7)18/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)=88.3751 kcal/mol

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

Topological Properties
Globularity: 0.0973681	Sterimol/B1: 3.28874	Sterimol/B2: 4.0479	Sterimol/B3: 4.15732
Sterimol/B4: 4.1889	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 485.337	Positive charged surface: 414.057	Negative charged surface: 71.2794	Volume: 252.25
Hydrophobic surface: 310.65	Hydrophilic surface: 174.687

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.