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MMsINC code: MMs03454316

Type: Neutral
Formula: C₉H₁₁N₅O₃

SMILES:

O1C(CO)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O3/c10-7-5-8(12-2-11-7)14(3-13-5)9-6(16)4(1-15)17-9/h2-4,6,9,15-16H,1H2,(H2,10,11,12)/t4-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4166 kcal/mol

Physical Properties
Molecular Weight: 237.219 g/mol	logS: -1.16522	SlogP: -1.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0505911	Sterimol/B1: 2.52048	Sterimol/B2: 2.89975	Sterimol/B3: 3.05011
Sterimol/B4: 5.76158	Sterimol/L: 13.9851

Surface and Volume Properties
Accessible surface: 430.553	Positive charged surface: 288.48	Negative charged surface: 96.3686	Volume: 202.375
Hydrophobic surface: 155.91	Hydrophilic surface: 274.643

Pharmacophoric Properties
Hydrogen bond donors: 3	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.