MMsINC Database Search


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MMsINC code: MMs02411632

Type: Neutral
Formula: C₁₂H₁₃N₃O₂

SMILES:

Oc1ccccc1CC=1C(=O)NC(=NC=1C)N

InChI:

InChI=1/C12H13N3O2/c1-7-9(11(17)15-12(13)14-7)6-8-4-2-3-5-10(8)16/h2-5,16H,6H2,1H3,(H3,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9989 kcal/mol

Physical Properties
Molecular Weight: 231.255 g/mol	logS: -2.39698	SlogP: 0.65317	Reactive groups: 0

Topological Properties
Globularity: 0.167873	Sterimol/B1: 2.10407	Sterimol/B2: 3.3188	Sterimol/B3: 3.88745
Sterimol/B4: 6.51547	Sterimol/L: 12.3275

Surface and Volume Properties
Accessible surface: 418.457	Positive charged surface: 282.092	Negative charged surface: 136.365	Volume: 215.25
Hydrophobic surface: 241.233	Hydrophilic surface: 177.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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.