MMsINC Database Search


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MMsINC code: MMs02928969

Type: Neutral
Formula: C₁₃H₁₅N₃O

SMILES:

O=C(Nc1cnn(C)c1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8908 kcal/mol

Physical Properties
Molecular Weight: 229.283 g/mol	logS: -2.47223	SlogP: 2.64844	Reactive groups: 0

Topological Properties
Globularity: 0.00974909	Sterimol/B1: 2.51116	Sterimol/B2: 2.51222	Sterimol/B3: 3.11209
Sterimol/B4: 4.87311	Sterimol/L: 15.6179

Surface and Volume Properties
Accessible surface: 466.173	Positive charged surface: 307.342	Negative charged surface: 158.831	Volume: 233.625
Hydrophobic surface: 407.264	Hydrophilic surface: 58.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.