MMsINC Database Search


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MMsINC code: MMs03912646

Type: Neutral
Formula: C₁₄H₁₉N₄-

SMILES:

n1c(N)c(cnc1CCC)CN1C=CC=C[C-]1C

InChI:

InChI=1/C14H19N4/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6924 kcal/mol

Physical Properties
Molecular Weight: 243.334 g/mol	logS: -1.81674	SlogP: 2.71506	Reactive groups: 0

Topological Properties
Globularity: 0.105135	Sterimol/B1: 3.41782	Sterimol/B2: 3.8879	Sterimol/B3: 3.90216
Sterimol/B4: 5.05249	Sterimol/L: 14.6155

Surface and Volume Properties
Accessible surface: 494.596	Positive charged surface: 341.939	Negative charged surface: 152.657	Volume: 255
Hydrophobic surface: 335.409	Hydrophilic surface: 159.187

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
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: no related molecules available.