MMsINC Database Search


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MMsINC code: MMs03881883

Type: Neutral
Formula: C₁₄H₁₇N₄+

SMILES:

[N+]1(CCN(CC1)c1ncccc1)=C1NC=CC=C1

InChI:

InChI=1/C14H16N4/c1-3-7-15-13(5-1)17-9-11-18(12-10-17)14-6-2-4-8-16-14/h1-8H,9-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.04 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -1.57844	SlogP: 0.9857	Reactive groups: 0

Topological Properties
Globularity: 0.057231	Sterimol/B1: 2.16266	Sterimol/B2: 2.46127	Sterimol/B3: 4.45165
Sterimol/B4: 4.90559	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 466.89	Positive charged surface: 353.748	Negative charged surface: 113.142	Volume: 243.25
Hydrophobic surface: 410.614	Hydrophilic surface: 56.276

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: no related molecules available.