MMsINC Database Search


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MMsINC code: MMs03918939

Type: Neutral
Formula: C₉H₁₃N₅O₄

SMILES:

O1C(CO)C(NN=N)CC1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H13N5O4/c10-13-12-5-3-8(18-6(5)4-15)14-2-1-7(16)11-9(14)17/h1-2,5-6,8,15H,3-4H2,(H2,10,12)(H,11,16,17)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7246 kcal/mol

Physical Properties
Molecular Weight: 255.234 g/mol	logS: -0.3212	SlogP: -0.93663	Reactive groups: 0

Topological Properties
Globularity: 0.164929	Sterimol/B1: 3.14665	Sterimol/B2: 4.41899	Sterimol/B3: 4.55979
Sterimol/B4: 5.49989	Sterimol/L: 13.103

Surface and Volume Properties
Accessible surface: 449.367	Positive charged surface: 275.906	Negative charged surface: 173.461	Volume: 212.875
Hydrophobic surface: 199.101	Hydrophilic surface: 250.266

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.