MMsINC Database Search


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MMsINC code: MMs03779763

Type: Neutral
Formula: C₁₂H₁₇N₅O₄

SMILES:

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

InChI:

InChI=1/C12H17N5O4/c1-6-5-17(12(20)14-11(6)19)10-4-8(15-16-13)9(21-10)3-7(2)18/h5,7-10,18H,3-4H2,1-2H3,(H,14,19,20)/t7-,8+,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8296 kcal/mol

Physical Properties
Molecular Weight: 295.299 g/mol	logS: -1.19055	SlogP: 1.0068	Reactive groups: 1

Topological Properties
Globularity: 0.12287	Sterimol/B1: 2.49949	Sterimol/B2: 3.50173	Sterimol/B3: 5.02704
Sterimol/B4: 7.70504	Sterimol/L: 14.4902

Surface and Volume Properties
Accessible surface: 510.153	Positive charged surface: 302.556	Negative charged surface: 207.597	Volume: 261.125
Hydrophobic surface: 268.548	Hydrophilic surface: 241.605

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.