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MMsINC code: MMs03708546

Type: Neutral
Formula: C₁₂H₁₇N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COCC)C(=O)NC1=O

InChI:

InChI=1/C12H17N5O5/c1-2-21-6-7-4-17(12(20)14-11(7)19)10-3-8(15-16-13)9(5-18)22-10/h4,8-10,18H,2-3,5-6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.6833 kcal/mol

Physical Properties
Molecular Weight: 311.298 g/mol	logS: -1.12406	SlogP: 0.2448	Reactive groups: 1

Topological Properties
Globularity: 0.12599	Sterimol/B1: 1.99006	Sterimol/B2: 4.37053	Sterimol/B3: 5.96211
Sterimol/B4: 7.54237	Sterimol/L: 14.7256

Surface and Volume Properties
Accessible surface: 543.771	Positive charged surface: 351.141	Negative charged surface: 192.63	Volume: 267.375
Hydrophobic surface: 270.778	Hydrophilic surface: 272.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.