MMsINC Database Search


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MMsINC code: MMs02411310

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N(C)C

InChI:

InChI=1/C12H17N5O5/c1-16(2)12-15-6-9(13-4-14-10(6)21)17(12)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,13,14,21)/t5-,7+,8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.185 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -1.14388	SlogP: -1.9407	Reactive groups: 0

Topological Properties
Globularity: 0.129431	Sterimol/B1: 2.30661	Sterimol/B2: 2.45317	Sterimol/B3: 4.66372
Sterimol/B4: 7.55909	Sterimol/L: 13.2503

Surface and Volume Properties
Accessible surface: 482.204	Positive charged surface: 397.139	Negative charged surface: 85.0655	Volume: 262.75
Hydrophobic surface: 242.523	Hydrophilic surface: 239.681

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.