MMsINC Database Search


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MMsINC code: MMs03076552

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)=59.8004 kcal/mol

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

Topological Properties
Globularity: 0.0648251	Sterimol/B1: 2.50895	Sterimol/B2: 3.12758	Sterimol/B3: 3.52546
Sterimol/B4: 5.61453	Sterimol/L: 13.9897

Surface and Volume Properties
Accessible surface: 427.275	Positive charged surface: 280.318	Negative charged surface: 90.8599	Volume: 201.875
Hydrophobic surface: 160.482	Hydrophilic surface: 266.793

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.