MMsINC Database Search


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MMsINC code: MMs02212822

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(O)C(OC)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4707 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.30786	SlogP: -1.2304	Reactive groups: 0

Topological Properties
Globularity: 0.0810484	Sterimol/B1: 2.14772	Sterimol/B2: 2.43393	Sterimol/B3: 4.11077
Sterimol/B4: 7.71748	Sterimol/L: 13.7989

Surface and Volume Properties
Accessible surface: 487.877	Positive charged surface: 399.398	Negative charged surface: 88.4788	Volume: 244
Hydrophobic surface: 228.657	Hydrophilic surface: 259.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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.