MMsINC Database Search


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MMsINC code: MMs03326404

Type: Neutral
Formula: C₁₂H₁₅N₅

SMILES:

n1c(c2c(nc1N\C(=N/C)\N)cc(cc2)C)C

InChI:

InChI=1/C12H15N5/c1-7-4-5-9-8(2)15-12(16-10(9)6-7)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)=16.9394 kcal/mol

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

Topological Properties
Globularity: 0.0123836	Sterimol/B1: 2.51824	Sterimol/B2: 2.60512	Sterimol/B3: 3.00919
Sterimol/B4: 5.86276	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 464.385	Positive charged surface: 332.637	Negative charged surface: 126.437	Volume: 228.375
Hydrophobic surface: 337.018	Hydrophilic surface: 127.367

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.