MMsINC Database Search


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MMsINC code: MMs03431630

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1N=C(C)C(=O)NC1=O

InChI:

InChI=1/C9H12N6O4/c1-4-8(17)11-9(18)15(13-4)7-2-5(12-14-10)6(3-16)19-7/h5-7,16H,2-3H2,1H3,(H,11,17,18)/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0127 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.91745	SlogP: -0.2997	Reactive groups: 1

Topological Properties
Globularity: 0.24502	Sterimol/B1: 2.48952	Sterimol/B2: 3.76264	Sterimol/B3: 5.31688
Sterimol/B4: 5.80522	Sterimol/L: 12.0692

Surface and Volume Properties
Accessible surface: 464.003	Positive charged surface: 270.794	Negative charged surface: 193.208	Volume: 219.125
Hydrophobic surface: 193.407	Hydrophilic surface: 270.596

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.