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MMsINC code: MMs02415875

Type: Neutral
Formula: C₁₁H₁₅N₅O₆

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1OC)N

InChI:

InChI=1/C11H15N5O6/c1-21-11-13-4-7(14-10(12)15-8(4)20)16(11)9-6(19)5(18)3(2-17)22-9/h3,5-6,9,17-19H,2H2,1H3,(H3,12,14,15,20)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7028 kcal/mol

Physical Properties
Molecular Weight: 313.27 g/mol	logS: -1.31778	SlogP: -2.7117	Reactive groups: 0

Topological Properties
Globularity: 0.121911	Sterimol/B1: 1.969	Sterimol/B2: 4.15907	Sterimol/B3: 4.23507
Sterimol/B4: 7.96675	Sterimol/L: 13.3457

Surface and Volume Properties
Accessible surface: 509.489	Positive charged surface: 394.954	Negative charged surface: 114.535	Volume: 253.875
Hydrophobic surface: 200.517	Hydrophilic surface: 308.972

Pharmacophoric Properties
Hydrogen bond donors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.