MMsINC Database Search


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MMsINC code: MMs01976253

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C1N(C)C(=NC=C1)NCCc1ccccc1

InChI:

InChI=1/C13H15N3O/c1-16-12(17)8-10-15-13(16)14-9-7-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.91606 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.2312	SlogP: 1.16037	Reactive groups: 0

Topological Properties
Globularity: 0.0712885	Sterimol/B1: 1.969	Sterimol/B2: 3.61712	Sterimol/B3: 3.61793
Sterimol/B4: 6.7088	Sterimol/L: 15.0647

Surface and Volume Properties
Accessible surface: 466.131	Positive charged surface: 322.223	Negative charged surface: 143.908	Volume: 232.375
Hydrophobic surface: 401.338	Hydrophilic surface: 64.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.