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MMsINC code: MMs01537143

Type: Neutral
Formula: C₁₂H₁₄N₃O₃+

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)C(C(=[NH2+])C)C#N

InChI:

InChI=1/C12H13N3O3/c1-8(14)9(6-13)11(16)7-18-12(17)10-4-3-5-15(10)2/h3-5,9,14H,7H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.025 kcal/mol

Physical Properties
Molecular Weight: 248.262 g/mol	logS: -1.23704	SlogP: -0.530016	Reactive groups: 1

Topological Properties
Globularity: 0.0324204	Sterimol/B1: 2.26219	Sterimol/B2: 4.04991	Sterimol/B3: 4.49143
Sterimol/B4: 4.62255	Sterimol/L: 15.3932

Surface and Volume Properties
Accessible surface: 479.346	Positive charged surface: 293.684	Negative charged surface: 185.662	Volume: 237.125
Hydrophobic surface: 278.723	Hydrophilic surface: 200.623

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01537145
ENAMINE-ZINC04251683