MMsINC Database Search


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MMsINC code: MMs02276962

Type: Neutral
Formula: C₁₁H₁₇N₃O₃

SMILES:

O=C1N=C(N)C=CN1C1CC(CO)C(C1)CO

InChI:

InChI=1/C11H17N3O3/c12-10-1-2-14(11(17)13-10)9-3-7(5-15)8(4-9)6-16/h1-2,7-9,15-16H,3-6H2,(H2,12,13,17)/t7-,8+,9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0866 kcal/mol

Physical Properties
Molecular Weight: 239.275 g/mol	logS: -0.80778	SlogP: -0.3277	Reactive groups: 0

Topological Properties
Globularity: 0.152789	Sterimol/B1: 3.09148	Sterimol/B2: 4.23631	Sterimol/B3: 4.37526
Sterimol/B4: 4.60775	Sterimol/L: 12.7649

Surface and Volume Properties
Accessible surface: 439.654	Positive charged surface: 323.38	Negative charged surface: 116.274	Volume: 223.5
Hydrophobic surface: 223.379	Hydrophilic surface: 216.275

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.