MMsINC Database Search


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MMsINC code: MMs02234334

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=C(N)C(NC(=O)C[NH3+])Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c12-7-10(15)14-9(11(13)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,16)(H,14,15)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.926 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.53801	SlogP: -1.55893	Reactive groups: 0

Topological Properties
Globularity: 0.175181	Sterimol/B1: 2.90403	Sterimol/B2: 3.58713	Sterimol/B3: 3.79136
Sterimol/B4: 6.83022	Sterimol/L: 11.9296

Surface and Volume Properties
Accessible surface: 456.745	Positive charged surface: 306.134	Negative charged surface: 150.612	Volume: 221.875
Hydrophobic surface: 250.051	Hydrophilic surface: 206.694

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:

MMs02234333
NCID-ZINC01575522