MMsINC Database Search


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MMsINC code: MMs03203314

Type: Neutral
Formula: C₉H₁₃N₇

SMILES:

n1c2ncncc2n(CC)c1N=NN(C)C

InChI:

InChI=1/C9H13N7/c1-4-16-7-5-10-6-11-8(7)12-9(16)13-14-15(2)3/h5-6H,4H2,1-3H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0851 kcal/mol

Physical Properties
Molecular Weight: 219.252 g/mol	logS: -2.13671	SlogP: 1.6729	Reactive groups: 0

Topological Properties
Globularity: 0.0412846	Sterimol/B1: 2.08696	Sterimol/B2: 2.55689	Sterimol/B3: 3.41491
Sterimol/B4: 7.24641	Sterimol/L: 12.9321

Surface and Volume Properties
Accessible surface: 445.295	Positive charged surface: 354.438	Negative charged surface: 90.8566	Volume: 209.125
Hydrophobic surface: 311.378	Hydrophilic surface: 133.917

Pharmacophoric Properties
Hydrogen bond donors: 0	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.