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MMsINC code: MMs03758344

Type: Neutral
Formula: C₁₀H₁₄N₆O₃

SMILES:

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

InChI:

InChI=1/C10H14N6O3/c1-12-8-2-3-16(10(18)13-8)9-4-6(14-15-11)7(5-17)19-9/h2-3,6-7,9,17H,4-5H2,1H3,(H,12,13,18)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9825 kcal/mol

Physical Properties
Molecular Weight: 266.261 g/mol	logS: -0.73939	SlogP: 0.3398	Reactive groups: 1

Topological Properties
Globularity: 0.148826	Sterimol/B1: 3.47603	Sterimol/B2: 3.75226	Sterimol/B3: 5.06465
Sterimol/B4: 5.59574	Sterimol/L: 13.3044

Surface and Volume Properties
Accessible surface: 481.411	Positive charged surface: 313.767	Negative charged surface: 167.644	Volume: 230.875
Hydrophobic surface: 267.664	Hydrophilic surface: 213.747

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.