MMsINC Database Search


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MMsINC code: MMs02885878

Type: Neutral
Formula: C₁₃H₁₃N₇

SMILES:

n1c(C)c(cnc1NC)-c1nnnn1-c1ccccc1

InChI:

InChI=1/C13H13N7/c1-9-11(8-15-13(14-2)16-9)12-17-18-19-20(12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4139 kcal/mol

Physical Properties
Molecular Weight: 267.296 g/mol	logS: -3.35344	SlogP: 1.46942	Reactive groups: 0

Topological Properties
Globularity: 0.119678	Sterimol/B1: 2.25414	Sterimol/B2: 2.71565	Sterimol/B3: 4.05612
Sterimol/B4: 7.96212	Sterimol/L: 12.7413

Surface and Volume Properties
Accessible surface: 486.396	Positive charged surface: 299.719	Negative charged surface: 153.613	Volume: 250.875
Hydrophobic surface: 394.996	Hydrophilic surface: 91.4

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.