MMsINC Database Search


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MMsINC code: MMs00138581

Type: Neutral
Formula: C₁₄H₁₃N₅

SMILES:

n1c(c2c(nc1Nc1nc(ccn1)C)cccc2)C

InChI:

InChI=1/C14H13N5/c1-9-7-8-15-13(16-9)19-14-17-10(2)11-5-3-4-6-12(11)18-14/h3-8H,1-2H3,(H,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7429 kcal/mol

Physical Properties
Molecular Weight: 251.293 g/mol	logS: -4.48786	SlogP: 2.78024	Reactive groups: 0

Topological Properties
Globularity: 0.00722324	Sterimol/B1: 2.09915	Sterimol/B2: 2.51215	Sterimol/B3: 4.27844
Sterimol/B4: 5.77793	Sterimol/L: 14.7774

Surface and Volume Properties
Accessible surface: 478.741	Positive charged surface: 314.721	Negative charged surface: 158.428	Volume: 239.875
Hydrophobic surface: 394.216	Hydrophilic surface: 84.525

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.