MMsINC Database Search


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MMsINC code: MMs02553663

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)C(C)C

InChI:

InChI=1/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5446 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.96873	SlogP: 2.1509	Reactive groups: 0

Topological Properties
Globularity: 0.0767655	Sterimol/B1: 2.65427	Sterimol/B2: 3.44548	Sterimol/B3: 3.57958
Sterimol/B4: 6.97455	Sterimol/L: 13.354

Surface and Volume Properties
Accessible surface: 454.246	Positive charged surface: 290.697	Negative charged surface: 158.806	Volume: 234.375
Hydrophobic surface: 278.287	Hydrophilic surface: 175.959

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02553664
OTAVA-ZINC00064822