MMsINC Database Search


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MMsINC code: MMs02242314

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[nH+]1c2cc(N(C)C)ccc2ccc1NC

InChI:

InChI=1/C12H15N3/c1-13-12-7-5-9-4-6-10(15(2)3)8-11(9)14-12/h4-8H,1-3H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0134 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.98416	SlogP: 1.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0132552	Sterimol/B1: 2.37953	Sterimol/B2: 2.38025	Sterimol/B3: 3.1126
Sterimol/B4: 5.50222	Sterimol/L: 14.2278

Surface and Volume Properties
Accessible surface: 437.713	Positive charged surface: 353.792	Negative charged surface: 78.3854	Volume: 219.5
Hydrophobic surface: 380.7	Hydrophilic surface: 57.013

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs02242315
NCID-ZINC01586107