MMsINC Database Search


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MMsINC code: MMs00792551

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(NC(CC)C)c1cc2nccnc2cc1

InChI:

InChI=1/C13H15N3O/c1-3-9(2)16-13(17)10-4-5-11-12(8-10)15-7-6-14-11/h4-9H,3H2,1-2H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1905 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -1.6864	SlogP: 2.1581	Reactive groups: 0

Topological Properties
Globularity: 0.0659069	Sterimol/B1: 2.36817	Sterimol/B2: 2.40815	Sterimol/B3: 4.75953
Sterimol/B4: 5.37239	Sterimol/L: 14.5972

Surface and Volume Properties
Accessible surface: 461.765	Positive charged surface: 316.708	Negative charged surface: 145.057	Volume: 230.375
Hydrophobic surface: 342.925	Hydrophilic surface: 118.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.