MMsINC Database Search


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MMsINC code: MMs01655328

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC1CCCC1

InChI:

InChI=1/C15H17N3O2/c19-14(17-11-5-1-2-6-11)9-18-10-16-13-8-4-3-7-12(13)15(18)20/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3244 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.11023	SlogP: 1.861	Reactive groups: 0

Topological Properties
Globularity: 0.0549053	Sterimol/B1: 2.83315	Sterimol/B2: 2.88699	Sterimol/B3: 4.27204
Sterimol/B4: 4.90728	Sterimol/L: 16.3308

Surface and Volume Properties
Accessible surface: 511.265	Positive charged surface: 343.04	Negative charged surface: 168.225	Volume: 261.125
Hydrophobic surface: 406.627	Hydrophilic surface: 104.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.