MMsINC Database Search


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MMsINC code: MMs03051590

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

n1c(c2CCNc2nc1N)-c1cc(cc(c1)C)C

InChI:

InChI=1/C14H16N4/c1-8-5-9(2)7-10(6-8)12-11-3-4-16-13(11)18-14(15)17-12/h5-7H,3-4H2,1-2H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2803 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -4.24497	SlogP: 2.31061	Reactive groups: 0

Topological Properties
Globularity: 0.0723132	Sterimol/B1: 2.23437	Sterimol/B2: 2.55176	Sterimol/B3: 4.2714
Sterimol/B4: 7.96544	Sterimol/L: 12.4896

Surface and Volume Properties
Accessible surface: 477.436	Positive charged surface: 339.992	Negative charged surface: 133.951	Volume: 240.625
Hydrophobic surface: 308.998	Hydrophilic surface: 168.438

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