MMsINC Database Search


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MMsINC code: MMs03264648

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(c(N)c3c1cccc3)c(N)ccc2

InChI:

InChI=1/C13H11N3/c14-9-5-3-7-11-12(9)13(15)8-4-1-2-6-10(8)16-11/h1-7H,14H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6763 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.26186	SlogP: 2.5524	Reactive groups: 0

Topological Properties
Globularity: 0.00541873	Sterimol/B1: 2.097	Sterimol/B2: 2.14914	Sterimol/B3: 3.64907
Sterimol/B4: 5.35695	Sterimol/L: 12.2628

Surface and Volume Properties
Accessible surface: 398.585	Positive charged surface: 242.71	Negative charged surface: 145.494	Volume: 204.875
Hydrophobic surface: 289.765	Hydrophilic surface: 108.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.