MMsINC Database Search


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MMsINC code: MMs02439456

Type: Neutral
Formula: C₁₁H₁₃N₅O₃

SMILES:

O1C=CC(n2c3ncnc(N)c3nc2)C(O)C1CO

InChI:

InChI=1/C11H13N5O3/c12-10-8-11(14-4-13-10)16(5-15-8)6-1-2-19-7(3-17)9(6)18/h1-2,4-7,9,17-18H,3H2,(H2,12,13,14)/t6-,7+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0019 kcal/mol

Physical Properties
Molecular Weight: 263.257 g/mol	logS: -1.43528	SlogP: -0.6892	Reactive groups: 0

Topological Properties
Globularity: 0.154762	Sterimol/B1: 2.12014	Sterimol/B2: 2.38887	Sterimol/B3: 5.45142
Sterimol/B4: 5.45496	Sterimol/L: 12.8374

Surface and Volume Properties
Accessible surface: 451.55	Positive charged surface: 324.951	Negative charged surface: 126.599	Volume: 227.75
Hydrophobic surface: 184.805	Hydrophilic surface: 266.745

Pharmacophoric Properties
Hydrogen bond donors: 3	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.