MMsINC Database Search


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MMsINC code: MMs02137854

Type: Neutral
Formula: C₁₄H₁₅N₇

SMILES:

n1c(CCC)c(cnc1N)-c1nnnn1-c1ccccc1

InChI:

InChI=1/C14H15N7/c1-2-6-12-11(9-16-14(15)17-12)13-18-19-20-21(13)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3403 kcal/mol

Physical Properties
Molecular Weight: 281.323 g/mol	logS: -3.99485	SlogP: 1.65397	Reactive groups: 0

Topological Properties
Globularity: 0.215236	Sterimol/B1: 2.43247	Sterimol/B2: 2.80984	Sterimol/B3: 5.28544
Sterimol/B4: 8.51642	Sterimol/L: 13

Surface and Volume Properties
Accessible surface: 498.414	Positive charged surface: 290.684	Negative charged surface: 176.896	Volume: 266.375
Hydrophobic surface: 335.125	Hydrophilic surface: 163.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.