MMsINC Database Search


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MMsINC code: MMs03217050

Type: Neutral
Formula: C₉H₁₀N₄O₄

SMILES:

O=C(N)c1cc(N2CC2)c(N=O)cc1N(O)O

InChI:

InChI=1/C9H10N4O4/c10-9(14)5-3-8(12-1-2-12)6(11-15)4-7(5)13(16)17/h3-4,16-17H,1-2H2,(H2,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.507 kcal/mol

Physical Properties
Molecular Weight: 238.203 g/mol	logS: -1.49785	SlogP: 0.5882	Reactive groups: 1

Topological Properties
Globularity: 0.0522845	Sterimol/B1: 2.4561	Sterimol/B2: 3.16031	Sterimol/B3: 4.51319
Sterimol/B4: 6.37724	Sterimol/L: 11.7189

Surface and Volume Properties
Accessible surface: 415.382	Positive charged surface: 222.141	Negative charged surface: 193.241	Volume: 199.375
Hydrophobic surface: 211.031	Hydrophilic surface: 204.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.