MMsINC Database Search


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MMsINC code: MMs02129948

Type: Neutral
Formula: C₁₂H₁₅N₅O₃

SMILES:

O(C)c1c(OC)cc(Nc2nc(ncn2)N)cc1OC

InChI:

InChI=1/C12H15N5O3/c1-18-8-4-7(5-9(19-2)10(8)20-3)16-12-15-6-14-11(13)17-12/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)=25.7639 kcal/mol

Physical Properties
Molecular Weight: 277.284 g/mol	logS: -3.14602	SlogP: 1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0400036	Sterimol/B1: 2.52668	Sterimol/B2: 2.54523	Sterimol/B3: 3.26538
Sterimol/B4: 8.54458	Sterimol/L: 15.0031

Surface and Volume Properties
Accessible surface: 504.077	Positive charged surface: 423.728	Negative charged surface: 80.3488	Volume: 250.5
Hydrophobic surface: 307.534	Hydrophilic surface: 196.543

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.