MMsINC Database Search


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MMsINC code: MMs00555701

Type: Neutral
Formula: C₁₁H₁₃N₇O₃

SMILES:

o1nc(/C(=N/N=C/c2c(O)c(ncc2CO)C)/N)c(n1)N

InChI:

InChI=1/C11H13N7O3/c1-5-9(20)7(6(4-19)2-14-5)3-15-16-10(12)8-11(13)18-21-17-8/h2-3,19-20H,4H2,1H3,(H2,12,16)(H2,13,18)/b15-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.403 kcal/mol

Physical Properties
Molecular Weight: 291.271 g/mol	logS: -1.02746	SlogP: -0.44108	Reactive groups: 0

Topological Properties
Globularity: 0.00990825	Sterimol/B1: 2.10759	Sterimol/B2: 2.36008	Sterimol/B3: 2.51165
Sterimol/B4: 8.57043	Sterimol/L: 14.4771

Surface and Volume Properties
Accessible surface: 501.968	Positive charged surface: 360.202	Negative charged surface: 141.766	Volume: 248.75
Hydrophobic surface: 180.775	Hydrophilic surface: 321.193

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.