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MMsINC code: MMs02484711

Type: Neutral
Formula: C₉H₁₂N₆O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1532 kcal/mol

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

Topological Properties
Globularity: 0.120053	Sterimol/B1: 3.31334	Sterimol/B2: 4.01168	Sterimol/B3: 4.04908
Sterimol/B4: 6.08924	Sterimol/L: 12.7375

Surface and Volume Properties
Accessible surface: 443.348	Positive charged surface: 268.61	Negative charged surface: 174.738	Volume: 211.875
Hydrophobic surface: 177.771	Hydrophilic surface: 265.577

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.