MMsINC Database Search


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MMsINC code: MMs01178134

Type: Ionized
Formula: C₁₃H₁₈N₃+

SMILES:

[NH2+](C(C)c1ccccc1)Cc1[nH]cnc1C

InChI:

InChI=1/C13H17N3/c1-10(12-6-4-3-5-7-12)14-8-13-11(2)15-9-16-13/h3-7,9-10,14H,8H2,1-2H3,(H,15,16)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6839 kcal/mol

Physical Properties
Molecular Weight: 216.308 g/mol	logS: -2.26663	SlogP: 1.90462	Reactive groups: 0

Topological Properties
Globularity: 0.158406	Sterimol/B1: 2.31982	Sterimol/B2: 2.85122	Sterimol/B3: 4.54361
Sterimol/B4: 6.76237	Sterimol/L: 13.3167

Surface and Volume Properties
Accessible surface: 470.333	Positive charged surface: 330.217	Negative charged surface: 140.116	Volume: 235.25
Hydrophobic surface: 388.605	Hydrophilic surface: 81.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01178132
COMGENEX-ZINC06675789