MMsINC Database Search


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MMsINC code: MMs03317914

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

OC1C(CO)C(CO)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)8-5(1-17)6(2-18)9(8)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6481 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.09197	SlogP: -1.3634	Reactive groups: 0

Topological Properties
Globularity: 0.148932	Sterimol/B1: 2.33204	Sterimol/B2: 3.27213	Sterimol/B3: 5.43761
Sterimol/B4: 5.49226	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 469.241	Positive charged surface: 322.438	Negative charged surface: 99.1269	Volume: 233.375
Hydrophobic surface: 167.85	Hydrophilic surface: 301.391

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.