MMsINC Database Search


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MMsINC code: MMs00119388

Type: Neutral
Formula: C₁₁H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)NN(CC=C)C

InChI:

InChI=1/C11H15N3O/c1-3-9-14(2)13-11(15)12-10-7-5-4-6-8-10/h3-8H,1,9H2,2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1387 kcal/mol

Physical Properties
Molecular Weight: 205.261 g/mol	logS: -1.69729	SlogP: 1.8409	Reactive groups: 0

Topological Properties
Globularity: 0.091288	Sterimol/B1: 2.18121	Sterimol/B2: 2.31781	Sterimol/B3: 4.45392
Sterimol/B4: 6.69936	Sterimol/L: 12.4331

Surface and Volume Properties
Accessible surface: 442.486	Positive charged surface: 288.593	Negative charged surface: 153.893	Volume: 212.5
Hydrophobic surface: 336.201	Hydrophilic surface: 106.285

Pharmacophoric Properties
Hydrogen bond donors: 2	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.