MMsINC Database Search


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MMsINC code: MMs03247990

Type: Neutral
Formula: C₁₂H₁₇N₃O₅

SMILES:

O1C(C)C(O)C(O)C(O)C1NNC(=O)c1ccncc1

InChI:

InChI=1/C12H17N3O5/c1-6-8(16)9(17)10(18)12(20-6)15-14-11(19)7-2-4-13-5-3-7/h2-6,8-10,12,15-18H,1H3,(H,14,19)/t6-,8-,9-,10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.736 kcal/mol

Physical Properties
Molecular Weight: 283.284 g/mol	logS: 0.13804	SlogP: -1.8565	Reactive groups: 0

Topological Properties
Globularity: 0.0653782	Sterimol/B1: 2.15175	Sterimol/B2: 3.34773	Sterimol/B3: 3.67182
Sterimol/B4: 6.39177	Sterimol/L: 14.8578

Surface and Volume Properties
Accessible surface: 496.745	Positive charged surface: 349.033	Negative charged surface: 147.712	Volume: 248
Hydrophobic surface: 271.196	Hydrophilic surface: 225.549

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.