MMsINC Database Search


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MMsINC code: MMs01604480

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(N1CCCC1)c1n[nH]c2c1cccc2

InChI:

InChI=1/C12H13N3O/c16-12(15-7-3-4-8-15)11-9-5-1-2-6-10(9)13-14-11/h1-2,5-6H,3-4,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1657 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.41304	SlogP: 1.7989	Reactive groups: 0

Topological Properties
Globularity: 0.0235041	Sterimol/B1: 2.53615	Sterimol/B2: 2.749	Sterimol/B3: 2.92913
Sterimol/B4: 5.53212	Sterimol/L: 13.8439

Surface and Volume Properties
Accessible surface: 423.258	Positive charged surface: 284.774	Negative charged surface: 132.641	Volume: 208.25
Hydrophobic surface: 343.146	Hydrophilic surface: 80.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.