MMsINC Database Search


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MMsINC code: MMs00376658

Type: Neutral
Formula: C₁₂H₁₇N₃O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1NNC(=O)c1cccnc1

InChI:

InChI=1/C12H17N3O6/c16-5-7-8(17)9(18)10(19)12(21-7)15-14-11(20)6-2-1-3-13-4-6/h1-4,7-10,12,15-19H,5H2,(H,14,20)/t7-,8+,9+,10-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.916 kcal/mol

Physical Properties
Molecular Weight: 299.283 g/mol	logS: 0.66779	SlogP: -2.8841	Reactive groups: 0

Topological Properties
Globularity: 0.166746	Sterimol/B1: 3.78723	Sterimol/B2: 4.2212	Sterimol/B3: 4.6851
Sterimol/B4: 5.23572	Sterimol/L: 13.651

Surface and Volume Properties
Accessible surface: 506.461	Positive charged surface: 359.758	Negative charged surface: 146.703	Volume: 256.25
Hydrophobic surface: 264.212	Hydrophilic surface: 242.249

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.