MMsINC Database Search


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MMsINC code: MMs02893537

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

[nH]1c2ncnc(NCc3ccccc3)c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5459 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.69032	SlogP: 2.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0785981	Sterimol/B1: 3.61714	Sterimol/B2: 3.6189	Sterimol/B3: 3.82993
Sterimol/B4: 5.60877	Sterimol/L: 14.0796

Surface and Volume Properties
Accessible surface: 453.5	Positive charged surface: 286.634	Negative charged surface: 160.933	Volume: 219.875
Hydrophobic surface: 321.142	Hydrophilic surface: 132.358

Pharmacophoric Properties
Hydrogen bond donors: 3	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.