MMsINC Database Search


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MMsINC code: MMs00100202

Type: Neutral
Formula: C₁₁H₁₀N₂O₃

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(O)=O)C

InChI:

InChI=1/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2495 kcal/mol

Physical Properties
Molecular Weight: 218.212 g/mol	logS: -2.30479	SlogP: 1.2753	Reactive groups: 0

Topological Properties
Globularity: 0.096288	Sterimol/B1: 2.33387	Sterimol/B2: 3.88208	Sterimol/B3: 3.99923
Sterimol/B4: 4.9999	Sterimol/L: 12.653

Surface and Volume Properties
Accessible surface: 403.929	Positive charged surface: 230.93	Negative charged surface: 172.999	Volume: 198
Hydrophobic surface: 238.344	Hydrophilic surface: 165.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00100203
ASINEX-ZINC00253688