MMsINC Database Search


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MMsINC code: MMs00867475

Type: Neutral
Formula: C₁₀H₁₁N₃O

SMILES:

O=C(Nc1ccccc1)NCCC#N

InChI:

InChI=1/C10H11N3O/c11-7-4-8-12-10(14)13-9-5-2-1-3-6-9/h1-3,5-6H,4,8H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2401 kcal/mol

Physical Properties
Molecular Weight: 189.218 g/mol	logS: -1.68748	SlogP: 1.72178	Reactive groups: 0

Topological Properties
Globularity: 0.02123	Sterimol/B1: 2.66997	Sterimol/B2: 2.81582	Sterimol/B3: 3.40671
Sterimol/B4: 4.35388	Sterimol/L: 15.0939

Surface and Volume Properties
Accessible surface: 413.546	Positive charged surface: 260.444	Negative charged surface: 153.102	Volume: 188
Hydrophobic surface: 267.668	Hydrophilic surface: 145.878

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.