MMsINC Database Search


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MMsINC code: MMs03470400

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

n1c(N)c2CC(CCc2nc1N)c1ccccc1

InChI:

InChI=1/C14H16N4/c15-13-11-8-10(9-4-2-1-3-5-9)6-7-12(11)17-14(16)18-13/h1-5,10H,6-8H2,(H4,15,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.40485 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -3.23347	SlogP: 1.91344	Reactive groups: 0

Topological Properties
Globularity: 0.0875794	Sterimol/B1: 3.52273	Sterimol/B2: 3.92103	Sterimol/B3: 4.41276
Sterimol/B4: 4.65304	Sterimol/L: 14.9115

Surface and Volume Properties
Accessible surface: 469.004	Positive charged surface: 322.829	Negative charged surface: 146.174	Volume: 236.125
Hydrophobic surface: 292.827	Hydrophilic surface: 176.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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.