MMsINC Database Search


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MMsINC code: MMs00789709

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(CC(NC(=O)c1cc2nccnc2cc1)C)C

InChI:

InChI=1/C13H15N3O2/c1-9(8-18-2)16-13(17)10-3-4-11-12(7-10)15-6-5-14-11/h3-7,9H,8H2,1-2H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2536 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -1.30006	SlogP: 1.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0323039	Sterimol/B1: 2.23349	Sterimol/B2: 2.33373	Sterimol/B3: 4.17629
Sterimol/B4: 5.88178	Sterimol/L: 15.5789

Surface and Volume Properties
Accessible surface: 485.214	Positive charged surface: 365.136	Negative charged surface: 120.078	Volume: 237.875
Hydrophobic surface: 385.81	Hydrophilic surface: 99.404

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