MMsINC Database Search


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MMsINC code: MMs02400784

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/b12-9+/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.794 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -0.7095	SlogP: -1.47933	Reactive groups: 0

Topological Properties
Globularity: 0.0625613	Sterimol/B1: 3.13358	Sterimol/B2: 3.24109	Sterimol/B3: 3.67493
Sterimol/B4: 5.1603	Sterimol/L: 14.1038

Surface and Volume Properties
Accessible surface: 473.424	Positive charged surface: 371.199	Negative charged surface: 102.225	Volume: 241.125
Hydrophobic surface: 230.497	Hydrophilic surface: 242.927

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.