MMsINC Database Search


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MMsINC code: MMs02612679

Type: Neutral
Formula: C₁₃H₁₀N₄

SMILES:

[nH]1nc(c(c1)-c1ccncc1)-c1cccnc1

InChI:

InChI=1/C13H10N4/c1-2-11(8-15-5-1)13-12(9-16-17-13)10-3-6-14-7-4-10/h1-9H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6645 kcal/mol

Physical Properties
Molecular Weight: 222.251 g/mol	logS: -2.1262	SlogP: 2.5337	Reactive groups: 0

Topological Properties
Globularity: 0.104985	Sterimol/B1: 3.10999	Sterimol/B2: 3.12843	Sterimol/B3: 4.14326
Sterimol/B4: 6.0712	Sterimol/L: 11.8936

Surface and Volume Properties
Accessible surface: 421.65	Positive charged surface: 289.932	Negative charged surface: 131.718	Volume: 215.25
Hydrophobic surface: 303.851	Hydrophilic surface: 117.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.