MMsINC Database Search


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MMsINC code: MMs03054192

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(c2CCCCNc2nc1N)-c1ccccc1C

InChI:

InChI=1/C15H18N4/c1-10-6-2-3-7-11(10)13-12-8-4-5-9-17-14(12)19-15(16)18-13/h2-3,6-7H,4-5,8-9H2,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9799 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -4.17459	SlogP: 2.78239	Reactive groups: 0

Topological Properties
Globularity: 0.144439	Sterimol/B1: 2.42249	Sterimol/B2: 4.69746	Sterimol/B3: 4.86233
Sterimol/B4: 5.77507	Sterimol/L: 12.3933

Surface and Volume Properties
Accessible surface: 474.1	Positive charged surface: 334.924	Negative charged surface: 137.13	Volume: 254.25
Hydrophobic surface: 333.308	Hydrophilic surface: 140.792

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.