MMsINC Database Search


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MMsINC code: MMs03782922

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

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

InChI:

InChI=1/C9H12N6O3/c10-7-1-2-15(9(17)13-7)8-3-5(16)6(18-8)4-12-14-11/h1-2,5-6,8,16H,3-4H2,(H2,10,13,17)/t5-,6+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9727 kcal/mol

Physical Properties
Molecular Weight: 252.234 g/mol	logS: -0.84538	SlogP: 0.0791	Reactive groups: 1

Topological Properties
Globularity: 0.121239	Sterimol/B1: 2.83496	Sterimol/B2: 4.17947	Sterimol/B3: 4.243
Sterimol/B4: 4.24823	Sterimol/L: 14.7759

Surface and Volume Properties
Accessible surface: 449.643	Positive charged surface: 264.551	Negative charged surface: 185.092	Volume: 211
Hydrophobic surface: 178.633	Hydrophilic surface: 271.01

Pharmacophoric Properties
Hydrogen bond donors: 2	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.