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MMsINC code: MMs02428221

Type: Neutral
Formula: C₁₀H₁₁N₅O₃

SMILES:

O=C1NC=Nc2n(cnc12)C1CC(NC1)C(O)=O

InChI:

InChI=1/C10H11N5O3/c16-9-7-8(12-3-13-9)15(4-14-7)5-1-6(10(17)18)11-2-5/h3-6,11H,1-2H2,(H,17,18)(H,12,13,16)/t5-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0088 kcal/mol

Physical Properties
Molecular Weight: 249.23 g/mol	logS: -1.16353	SlogP: -0.6306	Reactive groups: 0

Topological Properties
Globularity: 0.105217	Sterimol/B1: 2.43731	Sterimol/B2: 3.43985	Sterimol/B3: 3.72095
Sterimol/B4: 5.49614	Sterimol/L: 13.3003

Surface and Volume Properties
Accessible surface: 434.557	Positive charged surface: 298.424	Negative charged surface: 136.134	Volume: 209.375
Hydrophobic surface: 172.634	Hydrophilic surface: 261.923

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02428222
NCID-ZINC05012968