MMsINC Database Search


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MMsINC code: MMs01749078

Type: Neutral
Formula: C₁₄H₁₅N₅O₂

SMILES:

O=C1Nc2n(nc(n2)NC(=O)CC)C(C1)c1ccccc1

InChI:

InChI=1/C14H15N5O2/c1-2-11(20)15-13-17-14-16-12(21)8-10(19(14)18-13)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H2,15,16,17,18,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8858 kcal/mol

Physical Properties
Molecular Weight: 285.307 g/mol	logS: -3.49284	SlogP: 1.6537	Reactive groups: 0

Topological Properties
Globularity: 0.107496	Sterimol/B1: 3.61403	Sterimol/B2: 4.16215	Sterimol/B3: 4.44463
Sterimol/B4: 5.34495	Sterimol/L: 15.0454

Surface and Volume Properties
Accessible surface: 514.596	Positive charged surface: 321.978	Negative charged surface: 192.618	Volume: 261.375
Hydrophobic surface: 323.83	Hydrophilic surface: 190.766

Pharmacophoric Properties
Hydrogen bond donors: 2	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.