MMsINC Database Search


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MMsINC code: MMs02288110

Type: Neutral
Formula: C₁₁H₁₄N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2nccc(N)c2nc1

InChI:

InChI=1/C11H14N4O3/c12-6-1-2-13-11-10(6)14-5-15(11)9-3-7(17)8(4-16)18-9/h1-2,5,7-9,16-17H,3-4H2,(H2,12,13)/t7-,8+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0567 kcal/mol

Physical Properties
Molecular Weight: 250.258 g/mol	logS: -1.36729	SlogP: -0.2503	Reactive groups: 0

Topological Properties
Globularity: 0.071677	Sterimol/B1: 2.60373	Sterimol/B2: 3.3463	Sterimol/B3: 3.98804
Sterimol/B4: 4.56835	Sterimol/L: 13.6638

Surface and Volume Properties
Accessible surface: 457.207	Positive charged surface: 357.902	Negative charged surface: 99.305	Volume: 223
Hydrophobic surface: 254.923	Hydrophilic surface: 202.284

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.