MMsINC Database Search


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MMsINC code: MMs00320992

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C1N(N=C(CC1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H12N2O3/c1-8-2-7-11(15)14(13-8)10-5-3-9(4-6-10)12(16)17/h3-6H,2,7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6415 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.16891	SlogP: 0.5528	Reactive groups: 0

Topological Properties
Globularity: 0.0221869	Sterimol/B1: 2.29726	Sterimol/B2: 2.7975	Sterimol/B3: 3.07188
Sterimol/B4: 6.56523	Sterimol/L: 13.5782

Surface and Volume Properties
Accessible surface: 436.297	Positive charged surface: 231.646	Negative charged surface: 204.651	Volume: 212.375
Hydrophobic surface: 300.453	Hydrophilic surface: 135.844

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00320991
ASINEX-ZINC04231708