MMsINC Database Search


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MMsINC code: MMs03175355

Type: Neutral
Formula: C₁₀H₁₃N₅O₃

SMILES:

O1CC(CO)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H13N5O3/c11-8-6-9(13-3-12-8)15(4-14-6)10-7(17)5(1-16)2-18-10/h3-5,7,10,16-17H,1-2H2,(H2,11,12,13)/t5-,7+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5989 kcal/mol

Physical Properties
Molecular Weight: 251.246 g/mol	logS: -1.24155	SlogP: -0.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0764396	Sterimol/B1: 2.52274	Sterimol/B2: 2.7553	Sterimol/B3: 3.71278
Sterimol/B4: 6.08004	Sterimol/L: 14.5187

Surface and Volume Properties
Accessible surface: 438.142	Positive charged surface: 349.854	Negative charged surface: 88.2881	Volume: 218
Hydrophobic surface: 196.116	Hydrophilic surface: 242.026

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.