MMsINC Database Search


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MMsINC code: MMs02308494

Type: Neutral
Formula: C₁₀H₁₃N₂+

SMILES:

[NH2+](C(Cc1ccccc1)C#N)C

InChI:

InChI=1/C10H12N2/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.206 kcal/mol

Physical Properties
Molecular Weight: 161.228 g/mol	logS: -1.53983	SlogP: 0.314454	Reactive groups: 0

Topological Properties
Globularity: 0.22348	Sterimol/B1: 2.50986	Sterimol/B2: 3.18814	Sterimol/B3: 4.29911
Sterimol/B4: 5.52313	Sterimol/L: 11.601

Surface and Volume Properties
Accessible surface: 384.635	Positive charged surface: 252.164	Negative charged surface: 132.47	Volume: 180.25
Hydrophobic surface: 272.898	Hydrophilic surface: 111.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

MMs02308495
NCID-ZINC01672445