MMsINC Database Search


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MMsINC code: MMs03242276

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1ccc(cc1)CCn1nnc2c1cccc2

InChI:

InChI=1/C13H12N4/c1-2-4-13-12(3-1)15-16-17(13)10-7-11-5-8-14-9-6-11/h1-6,8-9H,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1067 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -1.6219	SlogP: 2.33537	Reactive groups: 0

Topological Properties
Globularity: 0.0260039	Sterimol/B1: 2.53149	Sterimol/B2: 2.92342	Sterimol/B3: 3.3885
Sterimol/B4: 5.15038	Sterimol/L: 14.1788

Surface and Volume Properties
Accessible surface: 444.312	Positive charged surface: 267.219	Negative charged surface: 177.093	Volume: 222.25
Hydrophobic surface: 367.229	Hydrophilic surface: 77.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.