MMsINC Database Search


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MMsINC code: MMs00480498

Type: Ionized
Formula: C₁₆H₁₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccccc1N1CC([NH2+]CC1)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-19(21)16-9-5-4-8-15(16)18-11-10-17-14(12-18)13-6-2-1-3-7-13/h1-9,14,17H,10-12H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.643 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.76181	SlogP: 1.815	Reactive groups: 0

Topological Properties
Globularity: 0.148449	Sterimol/B1: 3.51321	Sterimol/B2: 3.58689	Sterimol/B3: 4.27858
Sterimol/B4: 6.11366	Sterimol/L: 14.7887

Surface and Volume Properties
Accessible surface: 508.951	Positive charged surface: 305.051	Negative charged surface: 203.9	Volume: 280.625
Hydrophobic surface: 405.55	Hydrophilic surface: 103.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00480497
AURORAFEINCHEMIE-ZINC06733637