MMsINC Database Search


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MMsINC code: MMs01120618

Type: Ionized
Formula: C₁₄H₂₀N₃O+

SMILES:

O=C1NC(=Nc2c1cccc2)C([NH2+]C(CC)C)C

InChI:

InChI=1/C14H19N3O/c1-4-9(2)15-10(3)13-16-12-8-6-5-7-11(12)14(18)17-13/h5-10,15H,4H2,1-3H3,(H,16,17,18)/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4509 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -3.1174	SlogP: 1.2104	Reactive groups: 0

Topological Properties
Globularity: 0.114599	Sterimol/B1: 2.23391	Sterimol/B2: 3.90338	Sterimol/B3: 5.53001
Sterimol/B4: 5.5449	Sterimol/L: 14.1513

Surface and Volume Properties
Accessible surface: 494.16	Positive charged surface: 327.043	Negative charged surface: 167.117	Volume: 257.375
Hydrophobic surface: 361.688	Hydrophilic surface: 132.472

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

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:

MMs01120617
COMGENEX-ZINC00249988