MMsINC Database Search


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MMsINC code: MMs03326340

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(c2cc(ccc2nc1N\C(=N/C)\N)C)C

InChI:

InChI=1/C12H15N5/c1-7-4-5-10-9(6-7)8(2)15-12(16-10)17-11(13)14-3/h4-6H,1-3H3,(H3,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.2701 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -3.76754	SlogP: 1.60304	Reactive groups: 0

Topological Properties
Globularity: 0.0137574	Sterimol/B1: 2.3273	Sterimol/B2: 2.51983	Sterimol/B3: 3.19366
Sterimol/B4: 6.79532	Sterimol/L: 13.4901

Surface and Volume Properties
Accessible surface: 462.448	Positive charged surface: 331.509	Negative charged surface: 125.628	Volume: 227.375
Hydrophobic surface: 335.874	Hydrophilic surface: 126.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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.