MMsINC Database Search


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MMsINC code: MMs02404035

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(O)C(O)CC1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O4/c12-10-8-11(14-3-13-10)16(4-15-8)7-1-5(18)9(19)6(2-17)20-7/h3-7,9,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,7+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9255 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.16445	SlogP: -1.4944	Reactive groups: 0

Topological Properties
Globularity: 0.10479	Sterimol/B1: 2.27768	Sterimol/B2: 2.99727	Sterimol/B3: 4.89903
Sterimol/B4: 6.10644	Sterimol/L: 13.8432

Surface and Volume Properties
Accessible surface: 478.68	Positive charged surface: 380.728	Negative charged surface: 97.9521	Volume: 242.375
Hydrophobic surface: 188.322	Hydrophilic surface: 290.358

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.