MMsINC Database Search


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MMsINC code: MMs01254229

Type: Ionized
Formula: C₁₃H₁₈N₃O+

SMILES:

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

InChI:

InChI=1/C13H17N3O/c1-3-9(2)14-8-12-15-11-7-5-4-6-10(11)13(17)16-12/h4-7,9,14H,3,8H2,1-2H3,(H,15,16,17)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4448 kcal/mol

Physical Properties
Molecular Weight: 232.307 g/mol	logS: -2.79019	SlogP: 0.8219	Reactive groups: 0

Topological Properties
Globularity: 0.0310054	Sterimol/B1: 2.38332	Sterimol/B2: 2.57837	Sterimol/B3: 3.21574
Sterimol/B4: 7.07256	Sterimol/L: 14.0483

Surface and Volume Properties
Accessible surface: 476.762	Positive charged surface: 320.35	Negative charged surface: 156.412	Volume: 238.875
Hydrophobic surface: 336.292	Hydrophilic surface: 140.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01254228
ENAMINE-ZINC02619155