MMsINC Database Search


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MMsINC code: MMs03283857

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

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

InChI:

InChI=1/C11H15N5O3/c1-5-9(18)6(17)2-7(19-5)16-4-15-8-10(12)13-3-14-11(8)16/h3-7,9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8146 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.6942	SlogP: -0.4668	Reactive groups: 0

Topological Properties
Globularity: 0.140132	Sterimol/B1: 2.41396	Sterimol/B2: 4.31031	Sterimol/B3: 4.36212
Sterimol/B4: 5.8943	Sterimol/L: 13.5091

Surface and Volume Properties
Accessible surface: 461.547	Positive charged surface: 356.873	Negative charged surface: 104.674	Volume: 233.125
Hydrophobic surface: 189.376	Hydrophilic surface: 272.171

Pharmacophoric Properties
Hydrogen bond donors: 3	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.