MMsINC Database Search


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MMsINC code: MMs02814366

Type: Ionized
Formula: C₁₄H₁₇N₄+

SMILES:

[NH+]1(Cc2c(ncnc2N)CC1)Cc1ccccc1

InChI:

InChI=1/C14H16N4/c15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1531 kcal/mol

Physical Properties
Molecular Weight: 241.318 g/mol	logS: -2.27163	SlogP: 0.73277	Reactive groups: 0

Topological Properties
Globularity: 0.129124	Sterimol/B1: 3.30641	Sterimol/B2: 4.13397	Sterimol/B3: 4.29497
Sterimol/B4: 5.66176	Sterimol/L: 13.6467

Surface and Volume Properties
Accessible surface: 465.991	Positive charged surface: 338.78	Negative charged surface: 127.211	Volume: 246.5
Hydrophobic surface: 323.578	Hydrophilic surface: 142.413

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

MMs02814365
PUBCHEM-ZINC01556561