MMsINC Database Search


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MMsINC code: MMs00932186

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NC1CCCCC1

InChI:

InChI=1/C15H17N3O2/c19-14-12-9-5-4-8-11(12)13(17-18-14)15(20)16-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,16,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3573 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.83516	SlogP: 1.583	Reactive groups: 0

Topological Properties
Globularity: 0.0458312	Sterimol/B1: 2.55187	Sterimol/B2: 2.93851	Sterimol/B3: 3.63397
Sterimol/B4: 7.02761	Sterimol/L: 15.1241

Surface and Volume Properties
Accessible surface: 495.581	Positive charged surface: 326.154	Negative charged surface: 169.427	Volume: 258.25
Hydrophobic surface: 365.376	Hydrophilic surface: 130.205

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.