MMsINC Database Search


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MMsINC code: MMs02701205

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

[nH]1c2c(ncnc2NC(CC)C)c2cc(ccc12)C

InChI:

InChI=1/C15H18N4/c1-4-10(3)18-15-14-13(16-8-17-15)11-7-9(2)5-6-12(11)19-14/h5-8,10,19H,4H2,1-3H3,(H,16,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2033 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.83095	SlogP: 3.62992	Reactive groups: 0

Topological Properties
Globularity: 0.0575573	Sterimol/B1: 2.24173	Sterimol/B2: 2.8758	Sterimol/B3: 5.27788
Sterimol/B4: 6.73028	Sterimol/L: 15.3778

Surface and Volume Properties
Accessible surface: 504.81	Positive charged surface: 342.642	Negative charged surface: 156.574	Volume: 260.25
Hydrophobic surface: 377.556	Hydrophilic surface: 127.254

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.