MMsINC Database Search


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MMsINC code: MMs00376840

Type: Neutral
Formula: C₁₁H₁₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)CC#N

InChI:

InChI=1/C11H11N3O3/c1-17-9-4-2-3-8(7-9)11(16)14-13-10(15)5-6-12/h2-4,7H,5H2,1H3,(H,13,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1914 kcal/mol

Physical Properties
Molecular Weight: 233.227 g/mol	logS: -2.12517	SlogP: 0.369884	Reactive groups: 0

Topological Properties
Globularity: 0.00704799	Sterimol/B1: 2.37483	Sterimol/B2: 2.37617	Sterimol/B3: 3.24097
Sterimol/B4: 4.8535	Sterimol/L: 17.0029

Surface and Volume Properties
Accessible surface: 459.116	Positive charged surface: 278.691	Negative charged surface: 180.425	Volume: 213.75
Hydrophobic surface: 267.557	Hydrophilic surface: 191.559

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.