MMsINC Database Search


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MMsINC code: MMs00294919

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

Oc1ccccc1C1NC(Cc2[nH]cnc12)C(O)=O

InChI:

InChI=1/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3095 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -1.6211	SlogP: 0.89907	Reactive groups: 0

Topological Properties
Globularity: 0.29001	Sterimol/B1: 2.45156	Sterimol/B2: 4.6576	Sterimol/B3: 5.72218
Sterimol/B4: 6.58638	Sterimol/L: 10.8932

Surface and Volume Properties
Accessible surface: 449.366	Positive charged surface: 299.732	Negative charged surface: 149.635	Volume: 231.125
Hydrophobic surface: 256.565	Hydrophilic surface: 192.801

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.