MMsINC Database Search


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MMsINC code: MMs02648502

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N1CCCCC1C

InChI:

InChI=1/C15H17N3O2/c1-10-6-4-5-9-18(10)15(20)13-11-7-2-3-8-12(11)14(19)17-16-13/h2-3,7-8,10H,4-6,9H2,1H3,(H,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.15 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.33939	SlogP: 1.5351	Reactive groups: 0

Topological Properties
Globularity: 0.0452477	Sterimol/B1: 2.08546	Sterimol/B2: 2.55211	Sterimol/B3: 3.82797
Sterimol/B4: 7.24954	Sterimol/L: 13.7844

Surface and Volume Properties
Accessible surface: 466.852	Positive charged surface: 320.076	Negative charged surface: 146.776	Volume: 256.625
Hydrophobic surface: 350.729	Hydrophilic surface: 116.123

Pharmacophoric Properties
Hydrogen bond donors: 1	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.