MMsINC Database Search


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MMsINC code: MMs00138756

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1c(c2cc(ccc2nc1Nc1nc(ccn1)C)C)C

InChI:

InChI=1/C15H15N5/c1-9-4-5-13-12(8-9)11(3)18-15(19-13)20-14-16-7-6-10(2)17-14/h4-8H,1-3H3,(H,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3415 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -4.96178	SlogP: 3.08866	Reactive groups: 0

Topological Properties
Globularity: 0.00866272	Sterimol/B1: 2.51213	Sterimol/B2: 2.51347	Sterimol/B3: 3.14812
Sterimol/B4: 6.85499	Sterimol/L: 15.8966

Surface and Volume Properties
Accessible surface: 509.703	Positive charged surface: 339.696	Negative charged surface: 164.697	Volume: 261.5
Hydrophobic surface: 425.441	Hydrophilic surface: 84.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.