MMsINC Database Search


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MMsINC code: MMs02325373

Type: Neutral
Formula: C₁₁H₁₃N₃O

SMILES:

O=C(N(Cc1ccccc1)CCC#N)N

InChI:

InChI=1/C11H13N3O/c12-7-4-8-14(11(13)15)9-10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.50379 kcal/mol

Physical Properties
Molecular Weight: 203.245 g/mol	logS: -1.63152	SlogP: 1.74738	Reactive groups: 0

Topological Properties
Globularity: 0.0982077	Sterimol/B1: 2.82519	Sterimol/B2: 3.45928	Sterimol/B3: 3.66693
Sterimol/B4: 5.97245	Sterimol/L: 12.7753

Surface and Volume Properties
Accessible surface: 418.253	Positive charged surface: 250.297	Negative charged surface: 167.956	Volume: 204.5
Hydrophobic surface: 247.553	Hydrophilic surface: 170.7

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.