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MMsINC code: MMs02400782

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)=92.2092 kcal/mol

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

Topological Properties
Globularity: 0.0773134	Sterimol/B1: 2.93291	Sterimol/B2: 3.03867	Sterimol/B3: 4.0673
Sterimol/B4: 5.20394	Sterimol/L: 14.5332

Surface and Volume Properties
Accessible surface: 484.378	Positive charged surface: 377.877	Negative charged surface: 106.5	Volume: 244.375
Hydrophobic surface: 241.295	Hydrophilic surface: 243.083

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

MMs02400783
NCID-ZINC04758503