MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02300446

Type: Ionized
Formula: C₁₀H₁₄N₃O+

SMILES:

OCC[NH2+]Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C10H13N3O/c14-6-5-11-7-10-12-8-3-1-2-4-9(8)13-10/h1-4,11,14H,5-7H2,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0999 kcal/mol

Physical Properties
Molecular Weight: 192.242 g/mol	logS: -1.14997	SlogP: -0.115	Reactive groups: 0

Topological Properties
Globularity: 0.0408371	Sterimol/B1: 2.86041	Sterimol/B2: 3.22184	Sterimol/B3: 3.94401
Sterimol/B4: 3.95245	Sterimol/L: 14.0514

Surface and Volume Properties
Accessible surface: 416.953	Positive charged surface: 311.529	Negative charged surface: 105.423	Volume: 193.875
Hydrophobic surface: 301.957	Hydrophilic surface: 114.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02300445
NCID-ZINC01664128