MMsINC Database Search


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MMsINC code: MMs00580710

Type: Ionized
Formula: C₁₂H₁₄N₃+

SMILES:

[NH2+]1CCc2[nH]cnc2C1c1ccccc1

InChI:

InChI=1/C12H13N3/c1-2-4-9(5-3-1)11-12-10(6-7-13-11)14-8-15-12/h1-5,8,11,13H,6-7H2,(H,14,15)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6517 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -1.96282	SlogP: 0.71407	Reactive groups: 0

Topological Properties
Globularity: 0.173563	Sterimol/B1: 3.30798	Sterimol/B2: 4.09405	Sterimol/B3: 4.58448
Sterimol/B4: 4.77801	Sterimol/L: 11.8726

Surface and Volume Properties
Accessible surface: 413.467	Positive charged surface: 315.002	Negative charged surface: 98.4655	Volume: 206.625
Hydrophobic surface: 330.317	Hydrophilic surface: 83.15

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

search links for this molecule:

Parent related molecule:

MMs00580708
CHEMBLOCK-ZINC04877299