MMsINC Database Search


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MMsINC code: MMs01049802

Type: Neutral
Formula: C₁₁H₁₃N₃O₂

SMILES:

O(C)c1ccccc1C1N=C(NC(=O)C1)N

InChI:

InChI=1/C11H13N3O2/c1-16-9-5-3-2-4-7(9)8-6-10(15)14-11(12)13-8/h2-5,8H,6H2,1H3,(H3,12,13,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.77666 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.04144	SlogP: 0.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0734096	Sterimol/B1: 2.25558	Sterimol/B2: 2.54366	Sterimol/B3: 3.84302
Sterimol/B4: 7.11972	Sterimol/L: 11.6707

Surface and Volume Properties
Accessible surface: 428.113	Positive charged surface: 296.653	Negative charged surface: 131.461	Volume: 205.125
Hydrophobic surface: 266.575	Hydrophilic surface: 161.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.