MMsINC Database Search


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MMsINC code: MMs02384440

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

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

InChI:

InChI=1/C11H15N5O4/c1-4(17)8-6(18)7(19)11(20-8)16-3-15-5-9(12)13-2-14-10(5)16/h2-4,6-8,11,17-19H,1H3,(H2,12,13,14)/t4-,6-,7+,8+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1108 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.28989	SlogP: -1.496	Reactive groups: 0

Topological Properties
Globularity: 0.113736	Sterimol/B1: 2.42299	Sterimol/B2: 2.76275	Sterimol/B3: 4.70621
Sterimol/B4: 5.73399	Sterimol/L: 13.8757

Surface and Volume Properties
Accessible surface: 463.206	Positive charged surface: 355.3	Negative charged surface: 107.906	Volume: 238.5
Hydrophobic surface: 174.819	Hydrophilic surface: 288.387

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.