MMsINC Database Search


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MMsINC code: MMs02405605

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2nc(ncc2nc1)N

InChI:

InChI=1/C10H13N5O4/c11-10-12-1-4-8(14-10)15(3-13-4)9-7(18)6(17)5(2-16)19-9/h1,3,5-7,9,16-18H,2H2,(H2,11,12,14)/t5-,6+,7-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7046 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.25316	SlogP: -1.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0731611	Sterimol/B1: 2.43459	Sterimol/B2: 2.63514	Sterimol/B3: 3.96183
Sterimol/B4: 5.7658	Sterimol/L: 13.5953

Surface and Volume Properties
Accessible surface: 445.535	Positive charged surface: 346.656	Negative charged surface: 98.8792	Volume: 221.625
Hydrophobic surface: 174.427	Hydrophilic surface: 271.108

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: no related molecules available.