MMsINC Database Search


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MMsINC code: MMs01798123

Type: Neutral
Formula: C₁₄H₁₈N₃O₂+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC=[N+](C)C)CC

InChI:

InChI=1/C14H17N3O2/c1-4-19-14(18)13-12(15-9-17(2)3)10-7-5-6-8-11(10)16-13/h5-9H,4H2,1-3H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4342 kcal/mol

Physical Properties
Molecular Weight: 260.317 g/mol	logS: -2.5994	SlogP: 2.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0258274	Sterimol/B1: 2.7575	Sterimol/B2: 2.77707	Sterimol/B3: 4.49543
Sterimol/B4: 7.73432	Sterimol/L: 14.3856

Surface and Volume Properties
Accessible surface: 524.319	Positive charged surface: 388.828	Negative charged surface: 130.358	Volume: 260.25
Hydrophobic surface: 375.514	Hydrophilic surface: 148.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.