MMsINC Database Search


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MMsINC code: MMs02273751

Type: Neutral
Formula: C₁₀H₁₂N₃+

SMILES:

[NH2+]=C(N(CC)c1ccccc1)C#N

InChI:

InChI=1/C10H11N3/c1-2-13(10(12)8-11)9-6-4-3-5-7-9/h3-7,12H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3473 kcal/mol

Physical Properties
Molecular Weight: 174.227 g/mol	logS: -2.36193	SlogP: 0.194084	Reactive groups: 0

Topological Properties
Globularity: 0.222466	Sterimol/B1: 2.42505	Sterimol/B2: 2.50994	Sterimol/B3: 4.46712
Sterimol/B4: 6.28207	Sterimol/L: 11.8856

Surface and Volume Properties
Accessible surface: 386.555	Positive charged surface: 240.091	Negative charged surface: 146.464	Volume: 185.375
Hydrophobic surface: 241.741	Hydrophilic surface: 144.814

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02273752
NCID-ZINC01627748