MMsINC Database Search


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MMsINC code: MMs00086701

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCc1ncccc1)C

InChI:

InChI=1/C15H16N6O3/c1-19-13-12(14(23)20(2)15(19)24)21(9-18-13)8-11(22)17-7-10-5-3-4-6-16-10/h3-6,9H,7-8H2,1-2H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.30012 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -1.52358	SlogP: 0.7691	Reactive groups: 0

Topological Properties
Globularity: 0.0348318	Sterimol/B1: 2.56827	Sterimol/B2: 3.89347	Sterimol/B3: 3.96497
Sterimol/B4: 6.17439	Sterimol/L: 17.7023

Surface and Volume Properties
Accessible surface: 572.517	Positive charged surface: 431.744	Negative charged surface: 140.773	Volume: 295.125
Hydrophobic surface: 426.071	Hydrophilic surface: 146.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.